(Q33703995)

28 July 2017

title

Gaussian Multipole Model (GMM) (English)

1 reference

28 July 2017

author

Gerardo Andrés Cisneros

2

object named as

G Andrés Cisneros

1 reference

28 July 2017

Dennis M Elking

1

1 reference

28 July 2017

Jean-Philip Piquemal

3

1 reference

28 July 2017

Thomas A Darden

4

1 reference

28 July 2017

Lee G Pedersen

5

1 reference

28 July 2017

publication date

1 January 2010

1 reference

Journal of Chemical Theory and Computation

28 July 2017

published in

1 reference

28 July 2017

volume

6

1 reference

28 July 2017

issue

1

1 reference

28 July 2017

page(s)

190-202

1 reference

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

28 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Gaussian induced dipole polarization model

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Towards a force field based on density fitting

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

OPEP: a tool for the optimal partitioning of electric properties.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Contracted auxiliary Gaussian basis integral and derivative evaluation

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Numerical fitting of molecular properties to Hermite Gaussians

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Limitations of the molecular multipole expansion treatment of electrostatic interactions for C-H...O and O-H...O hydrogen bonds and application of a general charge density approach.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Intermolecular electrostatic energies using density fitting

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Auxiliary basis expansions for large-scale electronic structure calculations

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

Ion solvation thermodynamics from simulation with a polarizable force field

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2832208

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

30 October 2018

1 reference

12 December 2020

Are many-body electronic polarization effects important in liquid water?

1 reference

12 December 2020

Molecular dynamics simulations of methane hydrate using polarizable force fields

1 reference

12 December 2020

Key role of the polarization anisotropy of water in modeling classical polarizable force fields

1 reference

12 December 2020

Quantum effects in liquid water from an ab initio-based polarizable force field

1 reference

12 December 2020

POLIR: polarizable, flexible, transferable water potential optimized for IR spectroscopy

1 reference

12 December 2020

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

1 reference

12 December 2020

Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

1 reference

12 December 2020

Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations

1 reference

12 December 2020

Three-center Gaussian-type-orbital integral evaluation using solid spherical harmonics

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT900348B

1 reference

28 July 2017

1 reference

28 July 2017

1 reference