Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules (Q35385959)

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15 January 2020

title

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules (English)

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15 January 2020

1

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15 January 2020

author name string

Chuanjie Wu

series ordinal

2

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15 January 2020

Jay W Ponder

series ordinal

3

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publication date

1 October 2011

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Journal of Chemical Theory and Computation

15 January 2020

published in

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15 January 2020

volume

7

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15 January 2020

issue

10

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15 January 2020

page(s)

3143-3161

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Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water.

15 January 2020

cites work

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12 July 2018

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12 July 2018

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12 July 2018

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12 July 2018

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12 July 2018

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12 July 2018

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n-->pi* interactions in proteins

12 July 2018

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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations

12 July 2018

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Current status of the AMOEBA polarizable force field

12 July 2018

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Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

12 July 2018

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Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

12 July 2018

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A transferable coarse-grained model for hydrogen-bonding liquids

12 July 2018

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Calculation of protein-ligand binding free energy by using a polarizable potential

12 July 2018

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Understanding the dielectric properties of liquid amides from a polarizable force field.

12 July 2018

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COMPUTING: Screen Savers of the World Unite!

12 July 2018

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Polarizable empirical force field for aromatic compounds based on the classical drude oscillator

12 July 2018

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High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers

12 July 2018

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Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

12 July 2018

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Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations

12 July 2018

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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

12 July 2018

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CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

12 July 2018

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CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

12 July 2018

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Force fields for protein simulations

12 July 2018

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

12 July 2018

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Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests

12 July 2018

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Test liquids for quantitative MRI measurements of self-diffusion coefficient in vivo

12 July 2018

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

12 July 2018

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

12 July 2018

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Interaction of the peptide bond with solvent water: a vapor phase analysis

12 July 2018

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The Structure of Liquid Benzene.

12 July 2018

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In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results

26 September 2018

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Electron donation in the water-water hydrogen bond

26 September 2018

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Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

26 September 2018

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Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential.

26 September 2018

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Generalized coarse-grained model based on point multipole and Gay-Berne potentials.

26 September 2018

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On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation

26 September 2018

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Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.

26 September 2018

1 reference

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On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

26 September 2018

1 reference

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A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters.

26 September 2018

1 reference

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Ion solvation thermodynamics from simulation with a polarizable force field

26 September 2018

1 reference

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Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field

26 September 2018

1 reference

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Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

26 September 2018

1 reference

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Calculation of the free energy of solvation for neutral analogs of amino acid side chains

26 September 2018

1 reference

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Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

26 September 2018

1 reference

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Distributed Multipole Analysis: Stability for Large Basis Sets

15 November 2018

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12 December 2020

Study of the structure, energetics, and vibrational properties of small ammonia clusters (NH3)n (n = 2-5) using correlated ab initio methods

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Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

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Gear formalism of the always stable predictor-corrector method for molecular dynamics of polarizable molecules

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Polarizabilities of solvents from the chemical composition

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The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

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Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits

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A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

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Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure

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Identifiers

DOI

10.1021/CT200304D

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22022236%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

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15 January 2020

PubMed publication ID

22022236

1 reference