Inverse relation between structural flexibility and IgE reactivity of Cor a 1 hazelnut allergens
Scientific Repoerts 11 (2021) 1-14
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2024
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics
Journal of Chemical Theory and Computation (2024)
Allergenicity and Conformational Diversity of Allergens
Allergies 4 (2024) 1-16
Determining internal coordinate sets for optimal representation of molecular vibration
The Journal of Chemical Physics 160 (2024)
Asymmetric contribution of a selectivity filter gate in triggering inactivation of CaV1. 3 channels
Journal of General Physiology 156 (2024)
2023
The immunoglobulin A isotype of the Arabian camel (Camelus dromedarius) preserves the dualistic structure of unconventional single-domain and canonical heavy chains
Frontiers in Immunology 14 (2023)
Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive Information Bottleneck and Bias Exchange Metadynamics
Challenges in antibody structure prediction
MAbs 15 (2023) 2175319
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity
Journal of Chemical Information and Modeling 63 (2023) 7107
PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability
Journal of Chemical Information and Modeling 63 (2023) 6964
Structural and computational studies on a quenchable high-temperature polymorph of magnesium tungstate (MgWO4-II)
Journal of Solid State Chemistry 327 (2023) 124269
Structural Basis of the Immunological Cross-Reactivity between Kiwi and Birch Pollen
Foods 12 (2023) 3939
Structure and Dynamics Guiding Design of Antibody Therapeutics and Vaccines
Antibodies 12 (2023) 67
Establishing a cell-based screening workflow for determining the efficiency of CYP2C9 metabolism: moving towards the use of breath volatiles in personalised medicine
Journal of Breath Research (2023)
Evolution of the Immunoglobulin Isotypes—Variations of Biophysical Properties among Animal Classes
Biomolecules 13 (2023) 801
Cross-linking disulfide bonds govern solution structures of diabodies
Proteins: Structure, Function, and Bioinformatics (2023)
Structural basis of epitope selectivity and potent protection from malaria by PfCSP antibody L9
Nature Communications 14 (2023) 2815
Vibrational Predissociation Spectra of C2N- and C3N-: Bending and Stretching Vibrations
ChemPhysChem (2023) e202300262
Voltage-dependent transitions between resting and activated states of the four Cav1.1 voltage sensors observed in MD simulation
Biophysical Journal 122 (2023) 106a
Structural mechanism of Fab domain dissociation as a measure of interface stability
Journal of Computer-Aided Molecular Design (2023) 1-15
High Intrinsic Oncogenic Potential in the Myc-Box-Deficient Hydra Myc3 Protein
Cells 12 (2023) 1265
Ionic interactions between gating charges and countercharges in voltage-sensing domain I independently regulate kinetics and voltage-dependence of Cav1.1 gating
Biophysical Journal 122 (2023) 106a-107a
Assessing developability early in the discovery process for novel biologics
mAbs 15 (2023) 2171248
Phenotype prediction of voltage-gated calcium channel mutations
Biophysical Journal 122 (2023) 106a
Two newly identified CACNA1I variants linked to neurodevelopmental disorder and epilepsy differentially affect Cav3. 3 gating properties
Biophysical Journal 122 (2023) 107a
Challenges in antibody structure prediction
mAbs 15 (2023) 2175319
Covalent polyphenol modification of a reactive cysteine in the major apple allergen Mal d 1
Food Chemistry 410 (2023) 135374
Structural Characterization of Nanobodies during Germline Maturation
Biomolecules 13 (2023) 380
Thermostabilizing mechanisms of canonical single amino acid substitutions at a GH1 β-glucosidase probed by multiple MD and computational approaches
Proteins: Structure, Function, and Bioinformatics 91 (2023) 218-236
Water model determines thermosensitive and physicochemical properties of poly (N-isopropylacrylamide) in molecular simulations
Frontiers in Materials 10 (2023) 1005781
2022
Comparison of hydrophobicity scales for predicting biophysical properties of antibodies
Frontiers in Molecular Biosciences 9 (2022)
The influence of antibody humanization on shark variable domain (VNAR) binding site ensembles
Frontiers in Immunology 13 (2022)
pH-dependent structural diversity of profilin allergens determines thermal stability
Frontiers in Allergy 3 (2022)
Bispecific antibodies—effects of point mutations on CH3-CH3 interface stability
Protein Engineering, Design and Selection 35 (2022)
Covalent polyphenol modification of a reactive cysteine in the major apple allergen Mal d 1
Food Chemistry (2022) 135374
Germline de novo variant F747S extends the phenotypic spectrum of CACNA1D Ca2+ channelopathies
Human Molecular Genetics (2022)
Thermostabilizing mechanisms of canonical single amino acid substitutions at a GH1 β‐glucosidase probed by multiple MD and computational approaches
Proteins: Structure, Function, and Bioinformatics (2022)
Ascorbylation of a Reactive Cysteine in the Major Apple Allergen Mal d 1
Foods 11 (2022) 2953
Determination of spectroscopic constants from rovibrational configuration interaction calculations
The Journal of Chemical Physics (2022)
Correction to “Phase Diagram of a Stratum Corneum Lipid Mixture“
The Journal of Physical Chemistry B 126 (2022) 3193-3195
Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers
PNAS 119 (2022) e2203533119
The Structural Flexibility of PR-10 Food Allergens
International Journal of Molecular Sciences 23 (2022) 8252
Borylated Cymantrenes and Tromancenium Salts with Unusual Reactivity
Organometallics 41 (2022) 1464-1473
Nanobody Paratope Ensembles in Solution Characterized by MD Simulations and NMR
International Journal of Molecular Sciences 23 (2022) 5419
Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?
The Journal of Physical 126 Chemistry A (2022) 2966-2975
Grid inhomogeneous solvation theory for cross-solvation in rigid solvents
The Journal of Chemical Physics 156 (2022) 204101
Impact of different protonation states on virtual screening performance against cruzain
Chemical Biology & Drug Design 99 (2022) 703-716
Essential role of a conserved aspartate for the enzymatic activity of plasmanylethanolamine desaturase
Cellular and Molecular Life Sciences 79 (2022) 1-9
Calcium current modulation by the γ1 subunit depends on alternative splicing of CaV1.1
Journal of General Physiology 154 (2022) e202113028
Paratope states in solution improve structure prediction and docking
Structure 30 (2022) 430-440
Defining the roles of VSD II & III of Cav1.1 in regulating calcium currents and EC-coupling
Biophysical Journal 121 (2022) 88a-89a
Molecular mechanisms of disease-causing mutations in the first voltage-sensing domain of Cav1.1
Biophysical Journal 121 (2022) 90a
Comparing Antibody Interfaces to Inform Rational Design of New Antibody Formats
Frontiers in Molecular Biosciences 9 (2022)
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures
Journal of Computer-Aided Molecular Design (2022) 1-16
CDR loop interactions can determine heavy and light chain pairing preferences in bispecific antibodies
mAbs 14 (2022) 2024118
Broadly neutralizing antibodies target a haemagglutinin anchor epitope
Nature 602 (2022) 314-320
2021
Paratope states in solution improve structure prediction and docking
Structure (2021)
Impact of different protonation states on virtual screening performance against cruzain
Chemical Biology & Drug Design (2021)
Ion-pair interactions between voltage-sensing domain IV and pore domain I regulate CaV1.1 gating
Biophysical Journal 120 (2021) 4429-4441
Shark Antibody Variable Domains Rigidify Upon Affinity Maturation—Understanding the Potential of Shark Immunoglobulins as Therapeutics
Frontiers in molecular biosciences 8 (2021) 639166
Ion-pair interactions between voltage-sensing domain IV and pore domain I regulate CaV1.1 gating
Biophysical Journal 120 (2021) 1-13
Ensembles in solution as a new paradigm for antibody structure prediction and design
Mabs 13 (2021) 1923122
Germline-Dependent Antibody Paratope States and Pairing Specific VH-VL Interface Dynamics
Frontiers in Immunology (2021) 2741
Inhibitors of Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1)
Molecules 26 (2021) 5009
Pore mutation N617D in the skeletal muscle DHPR blocks Ca2+ influx due to atypical high-affinity Ca2+ binding
Elife 10 (2021) e63435
Structure and Zeatin Binding of the Peach Allergen Pru p 1
Journal of Agricultural and Food Chemistry 69 (2021) 8120-8129
Energy penalties enhance flexible Receptor Docking in a model cavity
PNAS 118 (2021) e2106195118
Correcting cis‐trans‐transgressions in macromolecular structure models
The FEBS Journal (2021)
Implementation of the Freely Jointed Chain Model to Assess Kinetics and Thermodynamics of Thermosensitive Coil–Globule Transition by Markov States
The Journal of Physical Chemistry B 125 (2021) 4898-4909
Shark antibody variable domains rigidify upon affinity maturation-understanding the potential of shark immunoglobulins as therapeutics
Frontiers in Molecular Biosciences 8 (2021) 226
Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site
Journal of Biomolecular Structure and Dynamics 39 (2021) 953-959
CACNA1I gain-of-function mutations differentially affect channel gating and cause neurodevelopmental disorders
Brain – Journal of Neurology (2021)
X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy
Journal of Chemical Information and Modeling (2021)
Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning
Frontiers in Chemistry (2021) 179
Structural determinants of voltage-gating properties in calcium channels
eLife (2021) e64087
Inverse relation between structural flexibility and IgE reactivity of Cor a 1 hazelnut allergens
Scientific Repoerts 11 (2021) 1-14
Mutation of Framework Residue H71 Results in Different Antibody Paratope States in Solution
Frontiers in Immunology 12 (2021) 243
Conformational Ensembles of Antibodies Determine Their Hydrophobicity
Biophysical Journal 120 (2021) 143-157
2020
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations
Theoretical chemistry accounts (2020) 1-15
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding
The Journal of Chemical Physics(2020) 185102
pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen from cpH-MD
Frontiers in Molecular Biosciences (2020) 477
Structural basis for variable IgE reactivities of Cor a 1 hazelnut allergens
bioRxiv (2020)
Thermosensitive Hydration of Four Acrylamide-Based Polymers in Coil and Globule Conformations
The Journal of Physical Chemistry B (2020)
Antibodies exhibit multiple paratope states influencing VH–VL domain orientations
Communications biology (2020) 1-14
Polyreactive Broadly Neutralizing B cells Are Selected to Provide Defense against Pandemic Threat Influenza Viruses
Immunity (2020)
Replacement of the Cobalt Center of Vitamin B12 by Nickel: Nibalamin and Nibyric Acid Prepared from Metal‐Free B12 Ligands Hydrogenobalamin and Hydrogenobyric Acid
Angewandte Chemie (2020)
Profiling selectivity of chagasin mutants towards cysteine proteases cruzain or cathepsin L through molecular dynamics simulations
Journal of Biomolecular Structure and Dynamics 39 (2020) 5940-5952
Local and Global Rigidification Upon Antibody Affinity Maturation
Frontiers in Molecular Biosciences (2020) 182
Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin
Biophysical Journal (2020) 652-666
N-Heterocyclic Carbene Gold(I) Complexes: Mechanism of the Ligand Scrambling Reaction and Their Oxidation to Gold(III) in Aqueous Solutions
Inorganic Chemistry (2020)
Decomposing anharmonicity and mode-coupling from matrix effects in the IR spectra of matrix-isolated carbon dioxide and methane
Physical Chemistry Chemical Physics (2020) 17932-17947
Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory
Journal of Chemical Information and Modeling (2020)
Ni[B2(SO4)4] and Co[B2(SO4)4]: Unveiling systematic trends in phyllosilicate analogue borosulfates
Chemistry–A European Journal (2020)
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments
Journal of Chemical Information and Modeling (2020)
Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails
Journal of Chemical Theory and Computation (2020)
STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding
Journal of Chemical Information and Modeling (2020) 2304-2313
Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations
Journal of Chemical Information and Modeling (2020)
Mechanism of the Anthracene-Transfer in a Topochemically Controlled
Regiospecific Antipodal C60 Difunctionalization
ChemRxiv (2020)
T-Cell Receptor CDR3 Loop Conformations in Solution Shift the Relative Vα-Vβ Domain Distributions
Frontiers in Immunology (2020) 1440
T-Cell Receptor Variable β Domains Rigidify During Affinity Maturation
Scientific reports (2020) 1-8
The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization
Organic & Biomolecular Chemistry (2020)
Conformational flexibility correlates with glucose tolerance for point mutations in β-glucosidases–A computational study
Journal of Biomolecular Structure and Dynamics (2020) 1-20
Hydration thermodynamics of cytosolic phospholipase A2 IVA predict its membrane-associated parts and its highly hydrated binding site
Journal of Biomolecular Structure and Dynamics (2020) 1-16
Local Unfolding Relates to Proteolytic Susceptibility of the Major Birch Pollen Allergen Bet v 1
Biophysical Journal 118 (2020) 502a
Dynamics rationalize Proteolytic Susceptibility of the Major Birch Pollen Allergen Bet v 1
Frontiers in Molecular Biosciences 7 (2020) 18
Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder
Molecular Autism 11 (2020) 4
Sodium-induced population shift drives activation of thrombin
Scientific Reports 10 (2020) 1-10
VH‐VL interdomain dynamics observed by computer simulations and NMR
Proteins: Structure, Function, and Bioinformatics (2020)
Alpha-Carbonic Acid Revisited: Carbonic Acid Monomethyl Ester as a Solid and its Conformational Isomerism in the Gas Phase
Chemistry-A European Journal 26 (2020) 285-305
2019
The Interplay of VSCF/VCI calculations and Matrix-Isolation IR Spectroscopy-Mid Infrared Spectrum of CH3CH2F and CD3CD2F
Journal of Molecular Spectroscopy 367 (2019) 111224
A light‐triggerable nanoparticle library for the controlled release of non‐coding RNAs
Angewandte Chemie International Edition (2019)
Hydration of Aromatic Heterocycles as Adversary of π-Stacking
Journal of Chemical Information and Modeling (2019)
Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces
Journal of chemical theory and computation (2019)
Alpha carbonic acid revisited: Carbonic acid monomethyl ester as a solid and its conformational isomerism in the gas phase
Chemistry–A European Journal (2019)
Zinc Substitution of Cobalt in Vitamin B12: Zincobyric acid and Zincobalamin as Luminescent Structural B12‐Mimics
Angewandte Chemie International Edition 58 (2019) 14568-14572
Coil-Globule Transition Thermodynamics of Poly(N-isopropylacrylamide)
The Journal of Physical Chemistry B 123 (2019) 8838-8847
pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD
Journal of chemical theory and computation 15 (2019) 5716-5726
Benzimidazole inhibitors of the major cysteine protease of Trypanosoma brucei
Future medicinal chemistry 11 (2019) 1537-1551
Toward Elimination of Discrepancies between Theory and Experiment: Anharmonic Rotational-Vibrational Spectrum of Water in Solid Noble Gas Matrices
The Journal of Physical Chemistry A 123 (2019) 8234-8242
The Hydrogenobyric Acid Structure Reveals the Corrin Ligand as an Entatic State Module Empowering B12 Cofactors for Catalysis
Angewandte Chemie International Edition 58 (2019) 10756-10760
CDR-H3 loop ensemble in solution – conformational selection upon antibody binding
mAbs 11 (2019) 1077-1088
Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes
Journal of the American Chemical Society 141 (2019) 8264-8276
Efficient non-coding RNA delivery in wound healing by photo-triggerable nanoparticles
European Journal of clinical investigation 49 (2019) 90
Toward novel inhibitors against KdsB: a highly specific and selective broad-spectrum bacterial enzyme
Journal of Biomolecular Structure and Dynamics 37 (2019) 1326-1345
Structure Modelling of CaV1.1 Reveals Functional Trans-Domain Interactions Involved in Voltage Sensing
Biophysical Journal 116 (2019) 112a
Transitions of CDR-L3 Loop Canonical Cluster Conformations on the Micro-to-Millisecond Timescale
Frontiers in Immunology 10(2019) 2652
Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on ß-Glucosidases
Multidisciplinary Digital Publishing Institute 24 (2019) 3215
Novel Dual Ligands Targeting Sigma1 Receptor and Acetylcholinesterase Endowed with Antioxidant Properties
Multidisciplinary Digital Publishing Institute Proceedings 22 (2019) 49
Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations
Journal of Chemical Information and Modeling 59 (2018) 137-148
Structural basis for the bi-functionality of human oxaloacetate decarboxylase FAHD1
Biochemical Journal 475 (2018) 3561-3576
Novel Types of Hypermodified Fluorescent Phyllobilins from Breakdown of Chlorophyll in Senescent Leaves of Grapevine (Vitis vinifera)
Chemistry – A European Journal 24 (2018) 17268-17279
An Unexpected Switch in Peptide Binding Mode: From Simulation to Substrate Specificity
Journal of Biomolecular Structure and Dynamics 36 (2018) 4072-4084
Low frequency vibrational anharmonicity and nuclear spin effects of Cl–(H2) and Cl–(D2)
The Journal of Chemical Physics 149 (2018) 174310
Phase Diagram of a Stratum Corneum Lipid Mixture
Journal of Physical Chemistry B 122 (2018) 10505-10521
Identification of dual Sigma1 receptor modulators/acetylcholinesterase inhibitors with antioxidant and neurotrophic properties, as neuroprotective agents
European Journal of Medicinal Chemistry 158 (2018) 353-370
Electrostatic recognition in substrate binding to serine proteases
Journal of Molecular Recognition (2018) e2727
Cu[B2(SO4)4] and Cu[B(SO4)2(HSO4)] – Two Silicate Analogue Borosulfates Differing in their Dimensionality: A Comparative Study of Stability and Acidity
Angewandte Chemie International Edition 57 (2018) 9548-9552
Discovery of Retinoic Acid-Related Orphan Receptor γt Inverse Agonists via Docking and Negative Image-Based Screening
ACS Omega 3 (2018) 6259-6266
The fumarylacetoacetate hydrolase (FAH) superfamily of enzymes: multifunctional enzymes from microbes to mitochondria
Biochemical Society Transactions 46 (2018) 295-309
Peptidic Macrocycles-Conformational Sampling and Thermodynamic Characterization
Journal of Chemical Information and Modeling 58 (2018) 982-992
Highly Electrophilic, Catalytically Active and Redox-Responsive Cobaltoceniumyl and Ferrocenyl Triazolylidene Coinage Metal Complexes
Chemistry – A European Journal 24 (2018) 3742-3753
Cobaltocenylidene, a mesoionic metalloceno carbene, stabilized in a Gold (III) complex
Chemistry – A European Journal 24 (2018) 3165-3169
Pyro-Phyllobilins – Elusive Chlorophyll Catabolites Lacking a Critical Carboxylate Function of the Natural Chlorophylls
Chemistry – A European Journal 24 (2018) 2987-2998
Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties
Frontiers in Immunology 9 (2018) 3065
CaB2S4O16: A Borosulfate Exhibiting a New Structure Type with Phyllosilicate Analogue Topology
Chemistry A European Journal 23 (2017) 16773-16781
High-Pressure Synthesis and Characterization of the Ammonium Yttrium Borate (NH4)YB8O14
Inorganic Chemistry 56 (2017) 14291-14299
Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains
Biophysical Journal 113 (2017) 1485-1495
Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins
Scientific Reports 7 (2017) 11901
Ag[B(SO4)2] – Synthesis, Crystal Structure, and Characterization of the First Precious-Metal Borosulfate
European Journal of Inorganic Chemistry 34 (2017) 3981-3989
Molecular Connectivity Predefines Polypharmacology: Aliphatic Rings, Chirality, and sp3 Centers Enhance Target Selectivity
Frontiers in Pharmacology 8 (2017) 552
Crystal structure of Pla l 1 reveals both structural similarity and allergenic divergence within the Ole e 1-like protein family
Journal of Allergy and Clinical Immunology 140 (2017) 277-280
Molecular dynamics simulation studies of novel β-lactamase inhibitor
Journal of Molecular Graphics and Modelling 74 (2017) 143-152
Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms
International Journal of Molecular Sciences 6 (18) 1192
Structure of the Major Apple Allergen Mal d 1
Journal of Agricultural and Food Chemistry 65 (2017) 1606-1612
Binding Pose Flip Explained via Enthalpic and Entropic Contributions
Journal of Chemical Information and Modelling 57 (2017) 345-354
Determinants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data
Current Protein & Peptide Science 18 (2017) 905-913
Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase
RSC Advances 7 (2017) 22222-22233
Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases
Frontiers in Microbiology 8 (2017) 205
High-pressure synthesis and crystal structure of In3B5O12
Zeitschrift für Naturforschung B 72 (2017) 69-76
Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines
Bioorganic & Medicinal Chemistry 25 (2017) 11-19
Chlorophyll-Derived Yellow Phyllobilins of Higher Plants as Medium-Responsive Chiral Photoswitches
Angewandte Chemie International Edition 55 (2016) 15760-15765
DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations
Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (11) 2846-2857
Orthorhombic HP-REOF (RE= Pr, Nd, Sm-Gd)-High-Pressure Syntheses and Single-Crystal Structures (RE= Nd, Sm, Eu)
Zeitschrift für anorganische und allgemeine Chemie 20 (2016) 1134-1142
Enthalpic and Entropic Contributions to Hydrophobicity
Journal of Chemical Theory and Computation 12 (2016) 4600-4610
Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD
Journal of Chemical Theory and Computation 12 (2016) 3449-3455
Interaction mechanisms of a melatonergic inhibitor in the melatonin synthesis pathway
Journal of Molecular Liquids 221 (2016) 507-517
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design
Journal of Computer-Aided Molecular Design 30 (2016) 391-400
Protease Inhibitors in View of Peptide Substrate Databases
Journal of Chemical Information and Modeling 56 (2016) 1228-1235
Uses of FAHD1
International Patent Application WO2016/066849
Chlorophyll Catabolites in Fall Leaves of the Wych Elm Tree Present a Novel Glycosylation Motif
Chemistry A European Journal 22 (2016) 9498-9503
Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility
Scientific Reports 6 (2016) 25169
Asymmetric arginine dimethylation of RelA provides a repressive mark to modulate TNFα/NF-κB response
Proceedings of the National Academy of Sciences 113 (2016) 4326-4331
Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis
Journal of Breath Research 10 (2016) 017103
Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases
Journal of Physical Chemistry B 120 (2016) 299-308
New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity
Inorganic Chemistry 55 (2016) 676-681
Fold stability during endolysosomal acidification is a key factor for allergenicity and immunogenicity of the major birch pollen allergen
Journal of Allergy and Clinical Immunology 137 (2016) 1525-1534
A Cross-Reactive Human Single-Chain Antibody for Detection of Major Fish Allergens, Parvalbumins, and Identification of a Major IgE-Binding Epitope
PLOS ONE 10 (2015) e0142625
Characterizing Protease Specificity: How Many Substrates Do We Need?
PLOS ONE 10 (2015) e0142658
Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications
Journal of Chemical Information and Modeling 55 (2015) 2315-2323
Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin
PLOS ONE 10 (2015) e0140713
FAH Domain Containing Protein 1 (FAHD-1) Is Required for Mitochondrial Function and Locomotion Activity in C. elegans
PLOS ONE 10 (2015) e0134161
Antipneumococcal activity of neuraminidase inhibiting artocarpin
International Journal of Medical Microbiology 305 (2015) 289-297
CACNA1D De Novo Mutations in Autism Spectrum Disorders Activate Cav1.3 L-Type Calcium Channels
Biological Psychiatry 77 (2015) 816-822
High-Pressure Synthesis of Cd(NH3)2[B3O5(NH3)]2: Pioneering the Way to the Substance Class of Ammine Borates
Angewandte Chemie International Edition 54 (2015) 6360-6363
Unique Macrocycles in the Taiwan Traditional Chinese Medicine Database.
Planta Medica 81 (2015) 459-466
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts
Journal of Chemical Information and Modeling 55 (2015) 483-494
Independent Metrics for Protein Backbone and Side-chain Flexibility: Time Scales and Effects of Ligand Binding
Journal of Chemical Theory and Computation 11 (2015) 851-860
Complementary assays helping to overcome challenges for identifying neuraminidase inhibitors
Future Virology 10 (2015) 77-88
Identification of FAH domain containing protein 1 (FAHD1) as oxaloacetate decarboxylase
Journal of Biological Chemistry 290 (2015) 6755-6762
Structure, Thermal Behavior, and Vibrational Spectroscopy of the Silver Borate AgB3O5
European Journal of Inorganic Chemistry (2015) 527-533
Interface dynamics explain assembly dependency of influenza neuraminidase catalytic activity
Journal of Biomolecular Structure and Dynamics 33 (2015) 104-120
Ice nucleation by water-soluble macromolecules
Atmospheric Chemistry and Physics 15 (2015) 4077-4091
Ligand Binding Modulates the Structural Dynamics and Compactness of the Major Birch Pollen Allergen
Biophysical Journal 107 (2014) 2972-2981
Non-13CO2 targeted breath tests: a feasibility study
Journal of Breath Research 8 (2014) 046005
A conserved acidic residue in phenylalanine hydroxylase contributes to cofactor affinity and catalysis
Biochemistry 53 (2014) 6834-6848
Precursors for cytochrome P450 profiling breath tests from an in silico screening approach
Journal of Breath Research 8 (2014) 046001
Charge Anisotropy: Where Atomic Multipoles Matter Most
Journal of Chemical Theory and Computation 10 (2014) 4488-4496
A gatekeeper helix determines the substrate specificity of Sjögren-Larsson Syndrome enzyme fatty aldehyde dehydrogenase
Nature Communications 5 (2014) 4439
The Impact of Nitration on the Structure and Immunogenicity of the Major Birch Pollen Allergen Bet v 1.0101
PLOS ONE 9 (2014) e104520
Dynamic regulation of phenylalanine hydroxylase
Pteridines 25 (2014) 33-39
Heteroaromatic π-stacking Energy Landscapes
Journal of Chemical Information and Modeling 54 (2014) 1371-1379
Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty
Journal of Medicinal Chemistry 57 (2014) 3786-3806
Specificity of a protein-protein interface: Local dynamics direct substrate recognition of effector caspases
Proteins: Structure, Function, and Bioinformatics, 82 (2014) 546-555
(How to) Profit from Molecular Dynamics-based Ensemble Docking
Application of Computational Techniques in Pharmacy and Medicine, Challenges and Advances in Computational Chemistry and Physics (2014) 501-538
Deriving Static Atomic Multipoles from the Electrostatic Potential
Journal of Chemical Information and Modeling 53 (2013) 3410-3417
Computer-guided approach to access the anti-influenza activity of licorice constituents
Journal of Natural Products 77 (2013) 563-570
Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos
PLOS Comput Biol 9 (2013) e1003353
Substrate Sequences Tell Similar Stories as Binding Cavities
Journal of Chemical Information and Modeling 53 (2013) 3115-3116
A novel paramagnetic relaxation enhancement tag for nucleic acids: A tool to study structure and dynamics of RNA
ACS Chemical Biology 8 (2013) 2697-2706
An additional substrate binding site in a bacterial phenylalanine hydroxylase
European Biophysical Journal 42 (2013) 691-708
Compounds for the treatment of influenza
European Patent Application EP 2 599 480
Entropy from State Probabilities: Hydration Entropy of Cations
Journal of Physical Chemistry B 117 (2013) 6466-6472
Reciprocal regulation of PKA and Rac signaling
Proceedings of the National Academy of Sciences of the United States of America 110 (2013) 8531-8536
Matrix isolation studies of carbonic acid – the vapour phase above the β-polymorph
Journal of the American Chemical Society 135 (2013) 7732-7737
Cleavage Entropy as Quantitative Measure of Protease Specificity
PLoS Comput Biol 9 (2013) e1003007
Characterisation of Nox4 Inhibitors from Edible Plants
Planta Medica 79 (2013) 244-252
Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation
Plos ONE 7 (2012) e53005
Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation
PLoS ONE 7 (2012) e50816
Porphyrin-LEGO®: synthesis of a hexafullereno-diporphyrin using porphyrins programmed for [4+2]-cycloaddition
Chemical Communications 48 (2012) 4359-4361
Effects of Pooling Samples on the Performance of Classification Algorithms: A Comparative Study
The Scientific World Journal 2012 (2012) ID 278352
Identification of Novel Liver X Receptor Activators by Structure-Based Modeling
Journal of Chemical Information and Modeling 52 (2012) 1391-1400
Local structural order in carbonic acid polymorphs: Raman and FT-IR spectroscopy
Journal of Raman Spectroscopy 43 (2012) 108-115
Influenza neuraminidase: a drugable target for natural products
Natural Product Reports 29 (2012) 11-36
Qualitative prediction of blood-brain barrier permeability on a large and refined dataset
Journal of Computer-Aided Molecular Design 25 (2011) 1095-1106
A GRID-derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease
Journal of Chemical Information and Modeling 51 (2011) 2860-2867
Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space
Journal of Chemical Information and Modeling 51 (2011) 2223-2232
Identification of Novel Functional Inhibitors of Acid Sphingomyelinase
PLoS ONE 6 (2011) e23852
A Challenging System: Free Energy Prediction for Factor Xa
Journal of Computational Chemistry 32 (2011) 1743-1752
Consideration of Water and Solvation Effects in Virtual Screening
Virtual Screening (2011) 263-289
Methods and Principles in Medicinal Chemistry
Spectroscopic Observation of Matrix-Isolated Carbonic Acid
Angewandte Chemie International Edition 50 (2011) 1939-1943
Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques
Infectious Disorders – Drug Targets 11 (2011) 64-93
Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode
Future Medicinal Chemistry 3 (2011) 437-450
Dispersion Dominated Halogen-π Interactions: Energies and Locations of Minima
Physical Chemistry Chemical Physics 12 (2010) 14941-14949
Backbone Flexibility Controls Activity and Specificity of a Protein-Protein Interface: Specificity in Snake Venom Metalloproteases
Journal of the American Chemical Society 132 (2010) 10330-10337
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space
Journal of Chemical Information and Modeling 50 (2010) 1241-1247
Stabilizing of a Globular Protein by a Highly Complex Water Network: A Molecular Dynamics Simulation Study on Factor Xa
The Journal of Physical Chemistry B 114 (2010) 7405-7412
Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai
Journal of Medicinal Chemistry 53 (2010) 778-786
Challenges for Computer Simulations in Drug Design
Kinetics and Dynamics: From Nano-to Bio-Scale (2010) 431-464
Challenges and Advances in Computational Chemistry and Physics
Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling
Journal of Chemical Information and Modeling 49 (2009) 2067-2076
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds
Journal of Chemical Information and Modeling 49 (2009) 1063-1069
Raman Spectroscopic Study of the Phase Transition of Amorphous to Crystalline beta-Carbonic Acid
Angewandte Chemie – Internationale Edition 48 (2009) 2690-2694
How to Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
Journal of Chemical Information and Modeling 49 (2009) 678-692
Sequence-Specific Positions of Water Molecules at the Interface between DNA and Minor Groove Binders
ChemPhysChem 9 (2008) 2766-2771
The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery
Journal of Medicinal Chemistry 2008 (51) 7021-7040
DNA minor groove pharmacophores describing sequence specific properties
Journal of Chemical Information and Modeling 47 (2007) 1580-1589
Modeling the heterogeneous reaction probability for chlorine nitrate hydrolysis on ice
Journal of Geophysical Research-Atmospheres 111 (2006) D14307
M.TaqI facilitates the base flipping via an unusual DNA backbone conformation
Biopolymers 79 (2005) 128-138
Towards an understanding of DNA recognition by the methyl-CpG binding domain 1
Journal of Biomolecular Structure and Dynamics 22 (2005) 695-706
Z-DNA’s conformer substates revealed by FT-IR difference spectroscopy of non oriented left-handed double helical poly(dG-dC)
Journal of Biomolecular Structure and Dynamics 22 (2005) 595-614
The N6-methyl group of adenine further increases the BI stability of DNA compared to C5-methyl groups
Journal of Physical Chemistry B 109 (2005) 557-564
Double hydrogen tunneling revisited: The breakdown of experimental tunneling criteria
Journal of Chemical Physics 120 (2004) 11650-11657
Sulfurous acid (H2SO3) on Io?
Icarus 169 (2004) 242-249
On the formation of the sulfonate ion from hydrated sulfur dioxide
Journal of Physical Chemistry A 108 (2004) 3859-3864
Water-mediated contacts in the trp-repressor operator complex recognition process
Biopolymers 73 (2004) 668-681
Daunomycin intercalation stabilizes distinct backbone conformations of DNA
Journal of Biomolecular Structure and Dynamics 21 (2004) 713-724
Dynamics of DNA: BI and BII phosphate backbone transitions
Journal of Physical Chemistry B 108 (2004) 2470-2476
Journal of Physical Chemistry B 108 (2004) 12258
Mechanism of cis-trans isomerization of bis(glycinator)copper(II)
Journal of Physical Chemistry B 108 (2004) 2098-2102
The ground-state tunneling splitting of various carboxylic acid dimers
Journal of Chemical Physics 120 (2004) 631-637
Cooperative effects on the formation of intercalation sites
Nucleic Acids Research 32 (2004) 4696-4703
C5-methylation of cytosine in B-DNA thermodynamically and kinetically stabilizes BI
Journal of the American Chemical Society 125 (2003) 14990-14991
Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna
Journal of Medicinal Chemistry 46 (2003) 5087-5090
About the kinetic feasibility of the Lipscomb mechanism in human carbonic anhydrase II
Journal of Physical Chemistry B 107 (2003) 12013-12020
A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems
Journal of Computational Chemistry 24 (2003) 1240-1249
Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: Hydration pathways and binding of bicarbonate
Journal of the American Chemical Society 125 (2003) 8921-8927
The ground state tunneling splitting of the 2-pyridone.2-hydroxypyridine dimer
Chemical Physics 292 (2003) 47-52
Reactions of HOBr + HCl + nH2O and HOBr + HBr + nH2O
Chemical Physics Letters 372 (2003) 569-576
Modeling anhydrous and aqua copper(II) amino acid complexes: A new molecular mechanics force field parametrization based on quantum chemical studies and experimental data
Inorganic Chemistry 42 (2003) 2268-2279
Stepwise induced fit in the pico- and nanosecond time scale governs the complexation of the even-skipped transcriptional repressor homeodomain to DNA
Biopolymers 68 (2003) 139-149
Extended method for adiabatic mode reordering
Journal of Computational Chemistry 24 (2003) 386-395
The conformer substates of nonoriented B-type DNA in double helical Poly(dG-dC)
Journal of Biomolecular Structure and Dynamics 20 (2003) 547-559
Hydration of hydroxypyrrole influences binding of ImHpPyPy-β-Dp polyamide to DNA
Journal of the American Chemical Society 125 (2003) 1088-1095
Energetic and stereochemical effects of the protein environment on substrate: A theoretical study of methylmalonyl-CoA mutase
Journal of the American Chemical Society 125 (2003) 1072-1078
Toward elimination of discrepancies between theory and experiment The gas-phase reaction of N2O5 and H2O
Physical Chemistry Chemical Physics 5 (2003) 487-495
Exploring HBr ionization at the molecular level
Angewandte Chemie – International Edition 42 (2003) 2114-2116
About the stability of sulfurous acid (H2SO3) and its dimer
Chemistry – A European Journal 8 (2002) 5644-5651
Characterization of the vitamin E-binding properties of human plasma afamin
Biochemistry 41 (2002) 14532-14538
PvuII-endonuclease induces structural alterations at the scissile phosphate group of its cognate DNA
Journal of Molecular Biology 324 (2002) 491-500
Reactions of HOCl + HCl + nH2O and HOCl + HBr + nH2O
Journal of Physical Chemistry A 106 (2002) 7850-7857
An accurate semiclassical method to predict ground-state tunneling splittings
Journal of Chemical Physics 117 (2002) 1967-1974
The optimal tunneling path for the proton transfer in malonaldehyde
Journal of Chemical Physics 117 (2002) 1962-1966
Restructuring of hydration shells rules the low-temperature dynamics of B-DNA via its two conformer substates
Journal of Physical Chemistry B 106 (2002) 3263-3274
Indirect readout of the trp-repressor-operator complex by B-DNA’s backbone conformation transitions
Biochemistry 41 (2002) 4088-4095
Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution
Chemistry – A European Journal 8 (2002) 66-73
The structure, modeling and dynamics of 2,7-diisopropoxy-1,8-diarylnaphthalenes
Journal of the Chemical Society – Perkin Transactions 2 (2002) 1510-1519
Influence of netropsin’s charges on the minor groove width of d(CGCGAATTCGCG)2
Biopolymers 61 (2002) 276-286
Exocyclic groups in the minor groove influence the backbone conformation of DNA
Nucleic Acids Research 29 (2001) 5036-5043
BI ↔ BII substate transitions induce changes in the hydration of B-DNA, potentially mediating signal transduction from the minor to the major groove
Journal of Physical Chemistry B 105 (2001) 10379-19387
Significance of ligand tails for interaction with the minor groove of B-DNA
Biophysical Journal 81 (2001) 1588-1599
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine
Journal of Computational Chemistry 22 (2001) 846-860
Water-mediated proton transfer: A mechanistic investigation on the example of the hydration of sulfur oxides
Journal of Physical Chemisty A 105 (2001) 5137-5145
Complex of B-DNA with polyamides freezes DNA backbone flexibility
Journal of the American Chemical Society 123 (2001) 5044-5049
Structural flexibility of the d(CGAGTACTCG)2 B-DNA decamer and its complex with two polyamides
Journal of Physical Chemistry B 105 (2001) 3135-3142
The reaction rate constant of chlorine nitrate hydrolysis
Chemistry – A European Journal 7 (2001) 1662-1669
The structure, modeling and dynamics of hindered 5,6-diarylacenaphthenes
Journal of the Chemical Society – Perkin Transactions 2 (2001) 459-467
Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation
Protein Engineering 14 (2001) 27-37
Estimation of the BII conformer substate population in nonoriented hydrated B-DNA via curve resolution of infrared spectra
Applied Spectroscopy 55 (2001) 9-22
B-DNA’s BII conformer substate population increases with decreasing water activity. 2. A Fourier transform infrared spectroscopic study of nonoriented d(CGCGAATTCGCG)2
Journal of Physical Chemistry B 104 (2000) 11354-11359
B-DNA’s BII conformer substate population increases with decreasing water activity. 1. A molecular dynamics study of d(CGCGAATTCGCG)2
Journal of Physical Chemistry B 104 (2000) 11349-11353
The role of water in B-DNA’s BI to BII conformer substate interconversion: a combined study by calorimetry, FT-IR spectroscopy and computer simulation
Chemical Physics 258 (2000) 391-404
Toward elimination of discrepancies between theory and experiment: The rate constant of the atmospheric conversion of SO3 to H2SO4
Proceedings of the National Academy of Sciences of the United States of America 97 (2000) 8874-8878
Elbow flexibility and ligand-induced domain rearrangements in antibody Fab NC6.8: Large effects of a small hapten
Biophysical Journal 79 (2000) 614-628
B-DNA’s dynamics and conformational substates revealed by calorimetric enthalpy relaxation and Fourier transform infrared spectroscopy
Journal of Molecular Liquids 86 (2000) 137-149
Simulation of EcoRI dodecamer netropsin complex confirms class I complexation mode
Journal of the American Chemical Society 122 (2000) 3927-3931
Automated docking of ligands to antibodies: Methods and applications
Methods – A Companion to Methods in Enzymology 20 (2000) 280-291
Nonoriented d(CGCGAATTCGCG)2 dodecamer persists in B-form even at low water activity
Journal of the American Chemical Society 122 (2000) 716-717
On the surprising kinetic stability of carbonic acid (H2CO3)
Angewandte Chemie – International Edition 39 (2000) 891-894
On the competing hydrations of sulfur dioxide and sulfur trioxide in our atmosphere
Chemical Communications 12 (2000) 999-1000
Investigation of Cu2+ hydration and the Jahn-Teller effect in solution by QM/MM Monte Carlo simulations
Journal of Physical Chemistry A 103 (1999) 11387-11393
Temperature-dependent ways of proton transfer – A benchmark study on cyclic HF oligomers
Journal of Physical Chemistry A 103 (1999) 9022-9028
Helix morphology changes in B-DNA induced by spontanous BI ↔ BII substate interconversion
Journal of Biomolecular Structure and Dynamics 17 (1999) 223-235
Unexpected BII conformer substate population in unoriented hydrated film of the d(CGCGAATTCGCG)2 dodecamer and of native B-DNA from salmon testes
Biophysical Journal 77 (1999) 398-409
Why are copper(II) amino acid complexes not planar in their crystal structures? An ab initio and molecular dynamics study
Inorganic Chemistry 38 (1999) 2764-2774
Ligand binding to antibody IgE Lb4: Assessment of binding site preferences using microcalorimetry, docking and free energy simulations
Biophysical Journal 76 (1999) 2966-2977
Born-Oppenheimer ab initio QM/MM dynamics simulation of Na+ and K+ in water: From structure making to structure breaking effects
Journal of Physical Chemistry A 102 (1998) 10340-10347
Toward elimination of discrepancies between theory and experiment: Double proton transfer in dimers of carboxylic acids
Journal of the American Chemical Society 120 (1998) 12595-12600
Conformationally induced changes in the electronic structures of some flexible benzenes. A molecular orbital model
Journal of the American Chemical Society 120 (1998) 12573-12582
B-DNA’s BI → BII conformer substate dynamics is coupled with water migration
Journal of Physical Chemistry B 102 (1998) 8934-8940
Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters
Journal of Chemical Physics 109 (1998) 2672-2679
Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures
Journal of Computer-Aided Molecular Design 12 (1998) 397-409
Ligand-induced domain movement in an antibody Fab: Molecular dynamics studies confirm the unique domain movement observed experimentally for Fab NC6.8 upon complexation and reveal its segmental flexibility
Journal of Molecular Biology 278 (1998) 301-306
The hydration shell structure of Li+ investigated by Born-Oppenheimer ab initio QM/MM dynamics
Chemical Physics Letters 286 (1998) 56-64
Highly accurate estimates of hydrogen-bond energies relying on basis set convergence patterns
Journal of Physical Chemistry A 102 (1998) 1832-1836
Carbonic acid in the gas phase and its astrophysical relevance
Science 279 (1998) 1332-1335
Reactivity and regioselectivity of hydroxyl radical addition to halogenated ethenes
Journal of Physical Chemistry A 102 (1998) 1583-1594
Dangers of counterpoise corrected hypersurfaces. Advantages of basis set superposition improvement
Journal of Chemical Physics 108 (1998) 3199-3204
Quantitative analysis of the structural requirements for blockade of the N-methyl-D-aspartate receptor at the phencyclidine binding site
Journal of Medicinal Chemistry 41 (1998) 393-400
Structure, reaction enthalpies, entropies, and free energies of cation-molecule complexes. A theoretical study by means of the ab initio complete bases set CBS-Q method
Journal of Physical Chemistry A 102 (1998) 771-777
Large curvature tunneling effects reveal concerted hydrogen exchange rates in cyclic hydrogen fluoride clusters comparable to carboxylic acid dimers
Journal of the American Chemical Society 120 (1998) 404-412
Improving the predictive quality of CoMFA models
Perspectives in Drug Discovery and Design 12 (1998) 41-56
How acidic are thiocarboxylic S-acids and thiosilanoic S-acids (X-YOSH, X = H, F, Cl, CH3, NH2; Y = C, Si)?
Journal of Molecular Structure – THEOCHEM 418 (1997) 179-187
A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of fluoride clusters
Journal of Computational Chemistry 18 (1997) 1695-1719
Solvation of Ca2+ in water studied by Born-Oppenheimer ab initio QM/MM dynamics
Journal of Physical Chemistry A 101 (1997) 6299-6309
New insights into the dynamics of concerted proton tunneling in cyclic water and hydrogen fluoride clusters
Journal of Physical Chemistry A 101 (1997) 4707-4716
Reaction-path dynamics of hydroxyl radical reactions with ethane and haloethanes
Journal of Physical Chemistry A 101 (1997) 4245-4253
Has the dimer of carbonic acid a lower energy than its constituents water and carbon dioxide?
Journal of the American Chemical Society 119 (1997) 3782-3784
Theoretical study on the local anesthetic-receptor interaction
Chemical Papers 51 (1997) 234-241
Gas-phase acidities of HM(=X)XH (M=C, Si; X=O, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory
Chemical Physics Letters 263 (1996) 379-384
A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
Chemical Physics 221 (1996) 313-323
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics
Journal of Computational Chemistry 17 (1996) 1564-1570
Comparative molecular field analysis of haptens docked to the multispecific antibody IgE(Lb4)
Journal of Medicinal Chemistry 39 (1996) 3882-3888
Journal of Medicinal Chemistry 40 (1997) 1047-1048
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and Coulomb potentials
Journal of Computational Chemistry 17 (1996) 1296-1308
Comparative docking studies on ligand binding to the multi specific antibodies IgE-La2 and IgE-Lb4
Journal of Computer-Aided Molecular Design 10 (1996) 305-320
Structure and gas-phase acidity of oxalic acid and its disila derivative. A theoretical study by means of the DFT quantum theoretical method
Journal of the Chemical Society – Perkin Transactions 2 (1996) 1743-1748
Prediction of IgE(Lb4)-ligand complex structures by automated docking
Journal of Molecular Recognition 9 (1996) 239-246
Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analyzed by computer-aided automated docking
Molecular Immunology 33 (1996) 129-144
Hydrogen transitions between (HF)n Cnh structures (n=2-5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters
Chemical Physics Letters 246 (1995) 455-462
Interaction of local anesthetics with an anionic receptor site. An ab initio SCF study on procaine, lidocaine, tocainide and mexiletine and their HCO2– complexes
Journal of Molecular Structure – THEOCHEM 343 (1995) 141-147
Cation binding effect on hydrogen bonding and the energetics of proton transfer in the system (CH3)3NH+…–OCOH
Journal of Molecular Structure – THEOCHEM 336 (1995) 7-15
Salt induced peptide formation: on the selectivity of the copper induced peptide formation under possible prebiotic conditions
Inorganica Chimica Acta 228 (1995) 207-214
Migratory aptitude of hydrogen and stabilization of the transition-state by the non-migrating substituent in 1,2-migrations to electron deficient nitrogen
Chemical Physics Letters 231 (1994) 289-294
1,2-Carbon to nitrogen migrations. Part 2. Ab initio study on the rearrangement of (α-methylazo)alkyl isocyanates
Journal of the Chemical Society – Perkin Transactions 2 (1994) 2129-2135
1,2-Shift of Carbon to Electron-Deficient Nitrogen Is Not a Nucleophilic Rearrangement. Ab Initio Study on a 1,2-Rearrangement in 1,2,4 Triazolium Salts
Journal of the American Chemical Society 116 (1994) 6277-6283
Structure and acidity of carbamic acid and its thio, dithio, and sila derivatives
Journal of the Chemical Society, Faraday Transactions 89 (1993) 2375-2379
Evaporation cycle experiments – A simulation of salt-induced peptide synthesis under possible prebiotic conditions
Origins of Life and Evolution of the Biospheres 23 (1993) 167-176
Ab initio calculations concerning the reaction mechanism of copper(II) catalyzed glycine condensation in aqueous sodium chloride solution
Chemical Physics Letter 197 (1992) 181-186
Klaus.Liedl@uibk.ac.at
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Room L.01.132
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+43(512)507-57101
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Centre for Chemistry and Biomedicine (CCB)
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