Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field. - Wikidata - wikimedia - TriplyDB

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

http://www.wikidata.org/entity/Q33726866

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Biomolecular electrostatics and solvation: a computational perspective Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model Interacting ions in biophysics: real is not ideal Recent Developments and Applications of the CHARMM force fields Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications Force Field for Peptides and Proteins based on the Classical Drude Oscillator Metal Ion Modeling Using Classical Mechanics Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Modeling and simulation of ion channels.A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation.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.Ion-specific induced fluctuations and free energetics of aqueous protein hydrophobic interfaces: toward connecting to specific-ion behaviors at aqueous liquid-vapor interfaces.Role of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly.Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.Electrostatic contribution from solvent in modulating single-walled carbon nanotube association Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations."Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries.Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding.Ion selectivity in channels and transporters High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATA Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.Automation of AMOEBA polarizable force field parameterization for small molecules Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field.Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?Current status of protein force fields for molecular dynamics simulations.Force Field for Mg(2+), Mn(2+), Zn(2+), and Cd(2+) Ions That Have Balanced Interactions with Nucleic Acids.Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent.Matching of additive and polarizable force fields for multiscale condensed phase simulations.Structural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola.Molecular mechanism of Zn2+ inhibition of a voltage-gated proton channel Classical electrostatics for biomolecular simulations.Development of CHARMM polarizable force field for nucleic acid bases based on the classical Drude oscillator model

P2860

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P2860

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

http://www.wikidata.org/entity/Q33726866

description

2010 nî lūn-bûn

@nan

2010 թուականի Յունուարին հրատարակուած գիտական յօդուած

@hyw

2010 թվականի հունվարին հրատարակված գիտական հոդված

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2010年の論文

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2010年学术文章

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2010年学术文章

@zh-cn

2010年学术文章

@zh-hans

2010年学术文章

@zh-my

2010年学术文章

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2010年學術文章

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name

Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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type

label

Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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prefLabel

Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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Simulating Monovalent and Diva ...... Drude Polarizable Force Field.

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P1433

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P1433

Journal of Chemical Theory and Computation

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Simulating Monovalent and Diva ...... Drude Polarizable Force Field

@en

P2093

Benoît Roux

http://www.w3.org/2001/XMLSchema#string

Edward Harder

http://www.w3.org/2001/XMLSchema#string

Guillaume Lamoureux

http://www.w3.org/2001/XMLSchema#string

Igor Vorobyov

http://www.w3.org/2001/XMLSchema#string

Troy W Whitfield

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Victor M Anisimov

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P2860

Canonical dynamics: Equilibrium phase-space distributions

Structure of the gating domain of a Ca2+-activated K+ channel complexed with Ca2+/calmodulin

Crystal structure of a group I ribozyme domain: principles of RNA packing

Ions and RNA folding.

Many-body polarization effects and the membrane dipole potential.

Metal ions and RNA folding: a highly charged topic with a dynamic future.

Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields.

Principles governing Mg, Ca, and Zn binding and selectivity in proteins.

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

Coordination numbers of alkali metal ions in aqueous solutions.

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774-786

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10.1021/CT900576A

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3

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6

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20300554

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2838399

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