An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
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QM/MM molecular dynamics studies of metal binding proteinsMolecular Mechanism of a Green-Shifted, pH-Dependent Red Fluorescent Protein mKate VariantAssigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM CalculationsLigand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity.Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingPhycocyanobilin in solution--a solvent triggered molecular switch.Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins.Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelExploration of the zinc finger motif in controlling activity of matrix metalloproteinases.The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysisEfficient parametrization of complex molecule-surface force fields.Local DNA dynamics shape mutational patterns of mononucleotide repeats in human genomesA new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era.Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins.Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter.Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron TransferFighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies.Acid activation mechanism of the influenza A M2 proton channel.Classical electrostatics for biomolecular simulations.Biological applications of hybrid quantum mechanics/molecular mechanics calculation.Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations.The S2 state of the oxygen-evolving complex of photosystem II explored by QM/MM dynamics: spin surfaces and metastable states suggest a reaction path towards the S3 state.CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistryDensity functional theory combined with molecular mechanics: the infrared spectra of flavin in solution.A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands.Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions.Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations.Importance of an Orchestrate Participation of Each Individual Residue Present at a Catalytic Site.Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach.Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates.The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties.Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.
P2860
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P2860
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@en
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@nl
type
label
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@en
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@nl
prefLabel
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@en
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@nl
P2093
P356
P1476
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling.
@en
P2093
Fawzi Mohamed
Michele Parrinello
Teodoro Laino
P304
P356
10.1021/CT050123F
P577
2005-11-01T00:00:00Z