Understanding the dielectric properties of liquid amides from a polarizable force field.
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CHARMM: the biomolecular simulation programBiomolecular electrostatics and solvation: a computational perspectiveRecent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelRecent Developments and Applications of the CHARMM force fieldsAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsForce Field for Peptides and Proteins based on the Classical Drude OscillatorCHARMM additive and polarizable force fields for biophysics and computer-aided drug designAccurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field.A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers.Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.Capturing Many-Body Interactions with Classical Dipole Induction Models.CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvature.Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: influence on the folding properties of two beta-peptides in methanol.High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMDA combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesRepresentation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Current status of protein force fields for molecular dynamics simulations.Polarized Molecular Orbital Model Chemistry. II. The PMO Method.Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force fieldMatching of additive and polarizable force fields for multiscale condensed phase simulations.Modeling kinetics of subcellular disposition of chemicals.A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function.Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.Classical electrostatics for biomolecular simulations.Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsMolecular mechanics.Development of CHARMM polarizable force field for nucleic acid bases based on the classical Drude oscillator modelDrude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsDrude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.Polarization effects in molecular mechanical force fieldsAccurate Molecular Polarizabilities Based on Continuum Electrostatics.Re-evaluation of the reported experimental values of the heat of vaporization of N-methylacetamide.Balancing the interactions of ions, water, and DNA in the Drude polarizable force field.All-atom polarizable force field for DNA based on the classical Drude oscillator model
P2860
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P2860
Understanding the dielectric properties of liquid amides from a polarizable force field.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
2008年论文
@zh
2008年论文
@zh-cn
name
Understanding the dielectric properties of liquid amides from a polarizable force field.
@ast
Understanding the dielectric properties of liquid amides from a polarizable force field.
@en
type
label
Understanding the dielectric properties of liquid amides from a polarizable force field.
@ast
Understanding the dielectric properties of liquid amides from a polarizable force field.
@en
prefLabel
Understanding the dielectric properties of liquid amides from a polarizable force field.
@ast
Understanding the dielectric properties of liquid amides from a polarizable force field.
@en
P2093
P2860
P356
P1476
Understanding the dielectric properties of liquid amides from a polarizable force field
@en
P2093
Benoît Roux
Edward Harder
Troy Whitfield
Victor M Anisimov
P2860
P304
P356
10.1021/JP709729D
P407
P577
2008-02-27T00:00:00Z