Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field
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An 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 OscillatorMetal Ion Modeling Using Classical MechanicsPolarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.Force field independent metal parameters using a nonbonded dummy model.Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Balancing the interactions of ions, water, and DNA in the Drude polarizable force field.A new lattice Monte Carlo simulation for dielectric saturation in ion-containing liquids.Competition among Li(+), Na(+), K(+), and Rb(+) monovalent ions for DNA in molecular dynamics simulations using the additive CHARMM36 and Drude polarizable force fields.All-atom polarizable force field for DNA based on the classical Drude oscillator modelA comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.Polarizable molecular dynamics in a polarizable continuum solventDifferential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li(+), Na(+), K(+), and Rb(+) via Water-Mediated Hydrogen Bonding.Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+.Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts.Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA.Multiscale Kinetic Modeling Reveals an Ensemble of Cl-/H+ Exchange Pathways in ClC-ec1 Antiporter.A continuum solvent model of ion-ion interactions in water.Sodium chloride's effect on self-assembly of diphenylalanine bilayer.Microwave irradiation affects ion pairing in aqueous solutions of alkali halide salts.Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarksSalt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
P2860
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P2860
Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field
description
2013 nî lūn-bûn
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2013年の論文
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2013年論文
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2013年論文
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2013年論文
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2013年論文
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2013年論文
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2013年论文
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2013年论文
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2013年论文
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name
Simulation study of ion pairin ...... with a polarizable force field
@en
type
label
Simulation study of ion pairin ...... with a polarizable force field
@en
prefLabel
Simulation study of ion pairin ...... with a polarizable force field
@en
P2093
P2860
P356
P1433
P1476
Simulation study of ion pairin ...... with a polarizable force field
@en
P2093
P2860
P304
135-49; discussion 207-24
P356
10.1039/C2FD20068F
P577
2013-01-01T00:00:00Z