Publications

Last updated 11/2019

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

2018

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

2017

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

2016

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

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

2015

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

2014

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

2013

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

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

2012

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

2011

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

2010

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

2009

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

2008

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

2007

DNA minor groove pharmacophores describing sequence specific properties
Journal of Chemical Information and Modeling 47 (2007) 1580-1589

2006

Modeling the heterogeneous reaction probability for chlorine nitrate hydrolysis on ice
Journal of Geophysical Research-Atmospheres 111 (2006) D14307

2005

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

2004

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

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

2003

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

2002

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

2001

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

2000

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

1999

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

1998

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

1997

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

1996

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

1995

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

1994

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

1993

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

1992

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