Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
about
Recent advances in QM/MM free energy calculations using reference potentialsMechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.Concerted O atom-proton transfer in the O-O bond forming step in water oxidation.Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodTheoretical study of catalytic mechanism for single-site water oxidation process.LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron TransferAmbient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationNoncovalent Interaction Analysis in Fluctuating EnvironmentsFree energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsElucidating solvent contributions to solution reactions with ab initio QM/MM methods.Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase.QM/MM free energy simulations: recent progress and challengesDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.Temperature and chemical denaturant dependence of forced unfolding of titin I27.Crossing the divide between homogeneous and heterogeneous catalysis in water oxidation.Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesQM/MM calculations with deMon2k.Quantum mechanical force fields for condensed phase molecular simulations.Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting StateA wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactions.Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes.Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.Nudged-elastic band used to find reaction coordinates based on the free energy.An algorithm to find minimum free-energy paths using umbrella integration.Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeFinite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
P2860
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P2860
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh
2008年學術文章
@zh-hant
name
Quantum mechanics/molecular me ...... tential of mean force surface.
@en
Quantum mechanics/molecular me ...... tential of mean force surface.
@nl
type
label
Quantum mechanics/molecular me ...... tential of mean force surface.
@en
Quantum mechanics/molecular me ...... tential of mean force surface.
@nl
prefLabel
Quantum mechanics/molecular me ...... tential of mean force surface.
@en
Quantum mechanics/molecular me ...... tential of mean force surface.
@nl
P2093
P2860
P356
P1476
Quantum mechanics/molecular me ...... tential of mean force surface.
@en
P2093
Steven K Burger
Weitao Yang
P2860
P304
P356
10.1063/1.2816557
P407
P577
2008-01-01T00:00:00Z