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Insights into enzymatic halogenation from computational studiesX-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coliSubstrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase.Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations.Electronic structure calculations in arbitrary electrostatic environments.Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.Thermodynamics of protein folding using a modified Wako-Saitô-Muñoz-Eaton modelCharge-dependent many-body exchange and dispersion interactions in combined QM/MM simulationsVR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactionsA pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.A practical guide to modelling enzyme-catalysed reactions.Structure-based modeling of energy transfer in photosynthesis.Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy.QM/MM calculations with deMon2k.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems.Structural and Vibrational Characterization of the Chromophore Binding Site of Bacterial Phytochrome Agp1.Concepts in bio-molecular spectroscopy: vibrational case studies on metalloenzymes.Understanding photosynthetic light-harvesting: a bottom up theoretical approach.Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study.Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.Quantum mechanical scoring for protein docking.The structural plasticity of the proximal [4Fe3S] cluster is responsible for the O2 tolerance of membrane-bound [NiFe] hydrogenases.Generation of potential energy surfaces in high dimensions and their haptic exploration.Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline.Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.Unraveling the Mechanism and Regioselectivity of the B12-Dependent Reductive Dehalogenase PceA.Isomerization mechanism of the HcRed fluorescent protein chromophore.Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.Thermodynamics and kinetics of large-time-step molecular dynamics.Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.A density-division embedding potential inversion technique.On the calculation of general response properties in subsystem density functional theory.QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.Exploring the multiscale signaling behavior of phototropin1 from Chlamydomonas reinhardtii using a full-residue space kinetic Monte Carlo molecular dynamics technique.
P2860
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P2860
description
article
@en
wetenschappelijk artikel
@nl
name
QM/MM Methods for Biological Systems
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QM/MM Methods for Biological Systems
@nl
type
label
QM/MM Methods for Biological Systems
@en
QM/MM Methods for Biological Systems
@nl
prefLabel
QM/MM Methods for Biological Systems
@en
QM/MM Methods for Biological Systems
@nl
P356
P1476
QM/MM Methods for Biological Systems
@en
P304
P356
10.1007/128_2006_084