QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
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Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymesMolecular tweezers modulate 14-3-3 protein-protein interactionsVisualizing phosphodiester-bond hydrolysis by an endonucleaseMechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingJACOB: an enterprise framework for computational chemistryCompetitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixturesLatrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis.Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study.An extensible interface for QM/MM molecular dynamics simulations with AMBER.Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).Protocol for rational design of covalently interacting inhibitors.A base-independent repair mechanism for DNA glycosylase--no discrimination within the active site.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsQ|R: quantum-based refinement.A computational and experimental study of O-glycosylation. Catalysis by human UDP-GalNAc polypeptide:GalNAc transferase-T2How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue.Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.Biological applications of hybrid quantum mechanics/molecular mechanics calculation.Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.Challenges in modelling the reaction chemistry of interstellar dust.QM/MM calculations with deMon2k.Probing zeolites by vibrational spectroscopies.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.A redox-mediated Kemp eliminase.Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenaseCPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein.How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study.Inhibitor discovery of full-length New Delhi metallo-β-lactamase-1 (NDM-1).A potential with low point charges for pure siliceous zeolites.All-atom polarizable force field for DNA based on the classical Drude oscillator modelA QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst.Structure of the biliverdin cofactor in the Pfr state of bathy and prototypical phytochromes.Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.A microiterative intrinsic reaction coordinate method for large QM/MM systems.
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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
description
article
@en
im August 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2003
@uk
name
QUASI: A general purpose imple ...... ation to problems in catalysis
@en
QUASI: A general purpose imple ...... ation to problems in catalysis
@nl
type
label
QUASI: A general purpose imple ...... ation to problems in catalysis
@en
QUASI: A general purpose imple ...... ation to problems in catalysis
@nl
prefLabel
QUASI: A general purpose imple ...... ation to problems in catalysis
@en
QUASI: A general purpose imple ...... ation to problems in catalysis
@nl
P2093
P50
P1476
QUASI: A general purpose imple ...... ation to problems in catalysis
@en
P2093
Adil Fahmi
Alex H. de Vries
Alex J. Turner
Ansgar Schäfer
C.Richard A. Catlow
Christian Lennartz
Elly Karlsen
Frank King
Frank Terstegen
John Casci
P356
10.1016/S0166-1280(03)00285-9
P577
2003-08-01T00:00:00Z