1 – 250 of 312
- show: 250
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2024
-
Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
2024) In Chemical Science(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
(
- Contribution to journal › Article
-
Mark
H2 formation from the E2–E4 states of nitrogenase
(
- Contribution to journal › Article
-
Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
-
Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
(
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
-
Mark
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
(
- Contribution to journal › Article
-
Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(
- Contribution to journal › Article
- 2023
-
Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
-
Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
(
- Contribution to journal › Debate/Note/Editorial
-
Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- Contribution to journal › Article
-
Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
-
Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
-
Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(
- Contribution to journal › Article
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
(
- Contribution to journal › Article
-
Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(
- Contribution to journal › Article
-
Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
(
- Contribution to journal › Article
- 2022
-
Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
-
Mark
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
(
- Contribution to journal › Article
-
Mark
Hybrids between Rubus caesius and Rubus sect. Corylifolii (Rosaceae) and their relation to R. cyclomorphus, R. tiliaster, R. glauciformis, R. slesvicensis and R. firmus
(
- Contribution to journal › Article
-
Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(
- Contribution to journal › Article
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(
- Contribution to journal › Article
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- Contribution to journal › Article
-
Mark
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
(
- Contribution to journal › Article
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
(
- Contribution to journal › Article
-
Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
(
- Contribution to journal › Article
-
Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
(
- Contribution to journal › Article
-
Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
- 2021
-
Mark
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article
-
Mark
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
(
- Contribution to journal › Article
-
Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
-
Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
(
- Contribution to journal › Article
-
Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
(
- Contribution to journal › Article
-
Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
(
- Contribution to journal › Article
-
Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
-
Mark
Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus
(
- Contribution to journal › Article
-
Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
(
- Contribution to journal › Article
-
Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
(
- Contribution to journal › Article
-
Mark
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
(
- Contribution to journal › Article
-
Mark
Norske bjørnebær 6. Sørlandsbjørnebær Rubus ”firmus”
(
- Contribution to journal › Article
-
Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
(
- Contribution to journal › Article
- 2020
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
-
Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
-
Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
(
- Contribution to journal › Article
-
Mark
Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase
(
- Contribution to journal › Article
-
Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
-
Mark
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
(
- Contribution to journal › Article
-
Mark
Bjärebjörnbär, ett nytt krypbjörnbär i Skåne
(
- Contribution to journal › Article
-
Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
(
- Contribution to journal › Article
-
Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
-
Mark
Automated orientation of water molecules in neutron crystallographic structures of proteins
(
- Contribution to journal › Article
-
Mark
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
(
- Contribution to journal › Article
- 2019
-
Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
(
- Contribution to journal › Article
-
Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
(
- Contribution to journal › Article
-
Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
(
- Contribution to journal › Article
-
Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
Extremely large differences in DFT energies for nitrogenase models
(
- Contribution to journal › Article
-
Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
(
- Contribution to journal › Article
-
Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
(
- Contribution to journal › Article
-
Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
(
- Contribution to journal › Article
-
Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
(
- Contribution to journal › Article
-
Mark
Why does sulfite reductase employ siroheme?
(
- Contribution to journal › Article
-
Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
(
- Contribution to journal › Article
-
Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
(
- Contribution to journal › Article
-
Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
(
- Contribution to journal › Article
-
Mark
QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
(
- Contribution to journal › Article
- 2018
-
Mark
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
(
- Contribution to journal › Article
-
Mark
QM/MM study of the reaction mechanism of sulfite oxidase
(
- Contribution to journal › Article
-
Mark
On the difference between additive and subtractive QM/MM calculations
(
- Contribution to journal › Article
-
Mark
Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
(
- Contribution to journal › Article
-
Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
(
- Contribution to journal › Article
-
Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
-
Mark
Assessing the stability of free-energy perturbation calculations by performing variations in the method
(
- Contribution to journal › Article
-
Mark
Can MM/GBSA calculations be sped up by system truncation?
(
- Contribution to journal › Article
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article
-
Mark
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
(
- Contribution to journal › Article
-
Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
(
- Contribution to journal › Article
-
Mark
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
(
- Contribution to journal › Article
-
Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
(
- Contribution to journal › Article
-
Mark
Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
(
- Contribution to journal › Article
-
Mark
Quantum Crystallography: Current Developments and Future Perspectives
(
- Contribution to journal › Article
-
Mark
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
(
- Contribution to journal › Article
-
Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
-
Mark
Molecular mechanism of lytic polysaccharide monooxygenases
(
- Contribution to journal › Article
- 2017
-
Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
(
- Contribution to journal › Article
-
Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
(
- Contribution to journal › Article
-
Mark
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
(
- Contribution to journal › Article
-
Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
(
- Contribution to journal › Article
-
Mark
How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
(
- Contribution to journal › Article
-
Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
(
- Contribution to journal › Article
-
Mark
Effect of the protein ligand in DMSO reductase studied by computational methods
(
- Contribution to journal › Article
-
Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
(
- Contribution to journal › Article
-
Mark
QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
(
- Contribution to journal › Article
- 2016
-
Mark
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
(
- Contribution to journal › Article
-
Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- Contribution to journal › Article
-
Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
(
- Contribution to journal › Article
-
Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
(
- Contribution to journal › Article
-
Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
-
Mark
Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
(
- Contribution to journal › Article
-
Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
(
- Contribution to journal › Article
-
Mark
O2 activation in salicylate 1,2-dioxygenase : A QM/MM study reveals the role of His162
(
- Contribution to journal › Article
-
Mark
Computational Studies of Molybdenum and Tungsten Enzymes
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2015
-
Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- Contribution to journal › Article
-
Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
(
- Contribution to journal › Article
-
Mark
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
(
- Contribution to journal › Article
-
Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
-
Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
(
- Contribution to journal › Article
-
Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
(
- Contribution to journal › Scientific review
- 2014
-
Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
(
- Contribution to journal › Article
-
Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
(
- Contribution to journal › Article
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
(
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
-
Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
(
- Contribution to journal › Article
-
Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
(
- Contribution to journal › Article
-
Mark
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
(
- Contribution to journal › Scientific review
-
Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
(
- Contribution to journal › Article
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
-
Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
(
- Contribution to journal › Article
-
Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
(
- Contribution to journal › Article
-
Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
(
- Contribution to journal › Article
-
Mark
A fundamental view of enthalpy-entropy compensation
(
- Contribution to journal › Article
- 2013
-
Mark
How are hydrogen bonds modified by metal binding?
(
- Contribution to journal › Article
-
Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
(
- Contribution to journal › Article
-
Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
(
- Contribution to journal › Article
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
-
Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
(
- Contribution to journal › Article
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
(
- Contribution to journal › Article
-
Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
(
- Contribution to journal › Article
-
Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
(
- Contribution to journal › Scientific review
-
Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
(
- Contribution to journal › Article
- 2012
-
Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
(
- Contribution to journal › Article
-
Mark
Will molecular dynamics simulations of proteins ever reach equilibrium?
(
- Contribution to journal › Article
-
Mark
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
(
- Contribution to journal › Article
-
Mark
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
(
- Contribution to journal › Article
-
Mark
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
(
- Contribution to journal › Article
-
Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
(
- Contribution to journal › Article
-
Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
-
Mark
Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
(
- Contribution to journal › Article
-
Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
(
- Contribution to journal › Article
-
Mark
Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
(
- Contribution to journal › Scientific review
-
Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
-
Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
(
- Contribution to journal › Article
- 2011
-
Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
(
- Contribution to journal › Article
-
Mark
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
(
- Contribution to journal › Article
-
Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
(
- Contribution to journal › Article
-
Mark
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
(
- Contribution to journal › Article
-
Mark
Arguments for a narrow species concept in Rubus sect. Corylifolii
(
- Contribution to journal › Article
-
Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
(
- Contribution to journal › Article
-
Mark
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
(
- Contribution to journal › Article
-
Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
-
Mark
Conformational Dependence of Isotropic Polarizabilities
(
- Contribution to journal › Article
-
Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
(
- Contribution to journal › Article
-
Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
(
- Contribution to journal › Article
-
Mark
On the Convergence of QM/MM Energies
(
- Contribution to journal › Article
-
Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
(
- Contribution to journal › Article
-
Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article
-
Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
(
- Contribution to journal › Article
-
Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
(
- Contribution to journal › Article
-
Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
(
- Contribution to journal › Article
-
Mark
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
(
- Contribution to journal › Article
-
Mark
Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
(
- Contribution to journal › Article
-
Mark
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
(
- Contribution to journal › Article
- 2010
-
Mark
An MM/3D-RISM approach for ligand binding affinities.
(
- Contribution to journal › Article
-
Mark
Estimates of ligand-binding affinities supported by quantum mechanical methods.
(
- Contribution to journal › Article
-
Mark
How to obtain statistically converged MM/GBSA results.
(
- Contribution to journal › Article
-
Mark
Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand
(
- Contribution to journal › Article
-
Mark
Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3.
(
- Contribution to journal › Article
-
Mark
Nonpolar Solvation Free Energies of Protein-Ligand Complexes
(
- Contribution to journal › Article
-
Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
(
- Contribution to journal › Article
-
Mark
A five-coordinate [2Fe-2S] cluster.
(
- Contribution to journal › Article
-
Mark
A combined computational and experimental investigation of the [2Fe-2S] cluster in biotin synthase
(
- Contribution to journal › Article
-
Mark
Genetic analysis shows that Rubus vikensis is a distinct species with a disjunct distribution
(
- Contribution to journal › Article
-
Mark
Ligand affinities estimated by quantum chemical calculations
(
- Contribution to journal › Article
-
Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
(
- Contribution to journal › Article
-
Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
(
- Contribution to journal › Article
-
Mark
Rubus sordirosanthus in Halland, southwest Sweden
(
- Contribution to journal › Article
- 2009
-
Mark
Studies of Ferric Heme Proteins with Highly Anisotropic/Highly Axial Low Spin (S=1/2) Electron Paramagnetic Resonance Signals with bis-Histidine and Histidine-Methionine Axial Iron Coordination
(
- Contribution to journal › Scientific review
-
Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
(
- Contribution to journal › Article
-
Mark
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
(
- Contribution to journal › Article
-
Mark
QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase
(
- Contribution to journal › Article
-
Mark
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
(
- Contribution to journal › Article
-
Mark
Conformational dependence of charges in protein simulations
(
- Contribution to journal › Article
-
Mark
Influence of the [2Fe](H) Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
(
- Contribution to journal › Article
-
Mark
An improved method to predict the entropy term with the MM/PBSA approach.
(
- Contribution to journal › Article
-
Mark
Quantum mechanical/molecular mechanical (QM/MM) methods and applications in bioinorganic chemistry
2009) p.33-42(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
(
- Contribution to journal › Article
-
Mark
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
(
- Contribution to journal › Article
-
Mark
How accurate are continuum solvation models for drug-like molecules?
(
- Contribution to journal › Article
-
Mark
Do quantum mechanical energies calculated for small models of protein-active sites converge?
(
- Contribution to journal › Article
-
Mark
Cobalamins uncovered by modern electronic structure calculations
(
- Contribution to journal › Scientific review
-
Mark
Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
(
- Contribution to journal › Article
-
Mark
Rubus sect. Corylifolii in the province of Halland, SW Sweden
(
- Contribution to journal › Article
- 2008
-
Mark
Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
(
- Contribution to journal › Article
-
Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
(
- Contribution to journal › Article
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
(
- Contribution to journal › Article
-
Mark
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
(
- Contribution to journal › Article
-
Mark
The Influence of X-Rays on the Structural Studies of Peroxide-Derived Myoglobin Intermediates
(
- Contribution to journal › Scientific review
-
Mark
A Synthetic Analogue of Rieske-Type [2Fe-2S] Clusters
(
- Contribution to journal › Article
-
Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
-
Mark
The crystal structure of peroxymyoglobin generated through cryoradiolytic reduction of myoglobin compound III during data collection
(
- Contribution to journal › Article
-
Mark
Protonation of the proximal histidine ligand in heme peroxidases.
(
- Contribution to journal › Article
-
Mark
Secondary bonding interactions in biomimetic [2Fe-2S] clusters
(
- Contribution to journal › Article
-
Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article
-
Mark
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase - A density functional study.
(
- Contribution to journal › Article
- 2007
-
Mark
Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
(
- Contribution to journal › Article
-
Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
-
Mark
General transition-state force field for cytochrome p450 Hydroxylation
(
- Contribution to journal › Article
-
Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
(
- Contribution to journal › Article
-
Mark
Performance of density functionals for first row transition metal systems
(
- Contribution to journal › Article
-
Mark
Dynamics of water molecules in the active-site cavity of human cytochromes P450
(
- Contribution to journal › Article
-
Mark
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
(
- Contribution to journal › Article
-
Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
-
Mark
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
-
Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(
- Contribution to journal › Scientific review
- 2006
-
Mark
Prediction of activation energies for hydrogen abstraction by cytochrome P450
(
- Contribution to journal › Article
-
Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
(
- Contribution to journal › Article
-
Mark
EXAFS structure refinement supplemented by computational chemistry
(
- Contribution to journal › Article
-
Mark
Interpretation of EXAFS spectra for sitting-atop complexes with the help of computational methods
(
- Contribution to journal › Article
-
Mark
Structure of reduced and oxidized manganese superoxide dismutase: A combined computational and experimental approach
(
- Contribution to journal › Article
-
Mark
Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds - Potential emissive and electron transport materials
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(25). p.7935-7942(
- Contribution to journal › Article
-
Mark
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
(
- Contribution to journal › Article
-
Mark
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases
(
- Contribution to journal › Scientific review
-
Mark
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
(
- Contribution to journal › Article
-
Mark
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
(
- Contribution to journal › Article
-
Mark
Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
(
- Contribution to journal › Article
-
Mark
Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
(
- Contribution to journal › Article
-
Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
(
- Contribution to journal › Article
- 2005
-
Mark
Comparison of chemical properties of iron, cobalt, and nickel porphyrins, corrins, and hydrocorphins
(
- Contribution to journal › Article
-
Mark
A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases
(
- Contribution to journal › Article
-
Mark
NMR structure determination of proteins supplemented by quantum chemical calculations: Detailed structure of the Ca2+ sites in the EGF34 fragment of protein S
(
- Contribution to journal › Article
-
Mark
Theoretical study of structure of catalytic copper site in nitrite reductase
(
- Contribution to journal › Article
-
Mark
Accurate QM/MM free energy calculations of enzyme reactions: Methylation by catechol O-methyltransferase
(
- Contribution to journal › Article
-
Mark
How the Co-C bond is cleaved in coenzyme B-12 enzymes: A theoretical study
(
- Contribution to journal › Article
-
Mark
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of porphyrin metallation studied by theoretical methods
(
- Contribution to journal › Article
-
Mark
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuterohemin
(
- Contribution to journal › Article
-
Mark
Quantum mechanical free energy barrier for an enzymatic reaction
(
- Contribution to journal › Article
- 2004
-
Mark
The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: Quantum refinement
(
- Contribution to journal › Article
-
Mark
On the role of the axial ligand in heme proteins: a theoretical study
(
- Contribution to journal › Article
-
Mark
The structure of sitting-atop complexes of metalloporphyrins studied by theoretical methods
(
- Contribution to journal › Article
-
Mark
Binding of benzylpenicillin to metallo-beta-lactamase: A QM/MM study
(
- Contribution to journal › Article
-
Mark
Protonation status of metal-bound ligands can be determined by quantum refinement
(
- Contribution to journal › Article