Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.
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Biomolecular electrostatics and solvation: a computational perspectiveAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsCHARMM additive and polarizable force fields for biophysics and computer-aided drug designThe Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Capturing Many-Body Interactions with Classical Dipole Induction Models.Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energyEvaluation of Representations and Response Models for Polarizable Force Fields.Classical electrostatics for biomolecular simulations.Application of molecular dynamics simulations in molecular property prediction II: diffusion coefficientModeling excitation energy transfer in multi-BODIPY architectures.Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II.Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemesApplication of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.Development of polarizable models for molecular mechanical calculations II: induced dipole models significantly improve accuracy of intermolecular interaction energies.A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model.The critical effect of polarization on the dynamical structure of guanine quadruplex DNA.A polarizable ellipsoidal force field for halogen bonds.Li+ solvation and kinetics of Li+-BF4-/PF6- ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories.Study of the cold charge transfer state separation at the TQ1/PC71 BM interface.Computational Study of PCSK9-EGFA Complex with Effective Polarizable Bond Force Field.Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle.Hyperpolarizabilities of extended molecular mechanical systems.Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations.Limits and potentials of quantum chemical methods in modelling photosynthetic antennae.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Biological applications of classical electrostatics methodsA fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description
P2860
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P2860
Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Development of polarizable mod ...... tion of atomic polarizability.
@en
Development of polarizable mod ...... tion of atomic polarizability.
@nl
type
label
Development of polarizable mod ...... tion of atomic polarizability.
@en
Development of polarizable mod ...... tion of atomic polarizability.
@nl
prefLabel
Development of polarizable mod ...... tion of atomic polarizability.
@en
Development of polarizable mod ...... tion of atomic polarizability.
@nl
P2093
P2860
P50
P356
P1476
Development of polarizable mod ...... tion of atomic polarizability.
@en
P2093
P2860
P304
P356
10.1021/JP112133G
P407
P577
2011-03-10T00:00:00Z