X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.
about
MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexTrends in template/fragment-free protein structure predictionQuantum mechanical force field for hydrogen fluoride with explicit electronic polarizationImproved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theoryOn the Interfragment Exchange in the X-Pol Method.Explicit polarization: a quantum mechanical framework for developing next generation force fields.A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Multipolar Ewald methods, 2: applications using a quantum mechanical force fieldMultipolar Ewald methods, 1: theory, accuracy, and performanceDipole preserving and polarization consistent charges.Automation of AMOEBA polarizable force field parameterization for small moleculesOptimization of the explicit polarization (X-Pol) potential using a hybrid density functional.Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular MotionFragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Polarized Molecular Orbital Model Chemistry. I. Ab Initio FoundationsMultiscale methods for computational RNA enzymology.Polarized Molecular Orbital Model Chemistry. II. The PMO Method.Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential.A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationEnergy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryQuantum mechanical force field for water with explicit electronic polarization.Computation of kinetic isotope effects for enzymatic reactions.Perspective: Quantum mechanical methods in biochemistry and biophysics.Classical electrostatics for biomolecular simulations.The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Exploring chemistry with the fragment molecular orbital method.A theoretical view of protein dynamics.Computational electrochemistry: prediction of liquid-phase reduction potentials.Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.Quantum mechanical force fields for condensed phase molecular simulations.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.Density functional tight binding: values of semi-empirical methods in an ab initio era.GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsA wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.
P2860
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P2860
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.
description
2009 nî lūn-bûn
@nan
2009 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@ast
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@en
type
label
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@ast
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@en
prefLabel
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@ast
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@en
P2093
P2860
P356
P1476
X-Pol Potential: An Electronic ...... f a Solvated Protein in Water.
@en
P2093
Modesto Orozco
Wangshen Xie
P2860
P304
P356
10.1021/CT800239Q
P577
2009-02-01T00:00:00Z