General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field. (Q36060770)

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25 February 2020

title

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field (English)

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25 February 2020

0 references

6

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25 February 2020

Jean-Philip Piquemal

9

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25 February 2020

Pengyu Ren

10

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author name string

Qiantao Wang

1

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25 February 2020

Joshua A Rackers

2

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25 February 2020

Chenfeng He

3

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25 February 2020

Rui Qi

4

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25 February 2020

Christophe Narth

5

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25 February 2020

Nohad Gresh

7

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Jay W Ponder

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publication date

28 April 2015

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Journal of Chemical Theory and Computation

25 February 2020

published in

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volume

11

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issue

6

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page(s)

2609-2618

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Accurate Intermolecular Potentials with Physically Grounded Electrostatics

25 February 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Screened Electrostatic Interactions in Molecular Mechanics

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Automation of AMOEBA polarizable force field parameterization for small molecules

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Current status of the AMOEBA polarizable force field

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

General methodology to optimize damping functions to account for charge penetration effects in electrostatic calculations using multicentered multipolar expansions

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

The implementation of a fast and accurate QM/MM potential method in Amber

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Including Charge Penetration Effects in Molecular Modeling

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential

5 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4570253

Face-to-face arene-arene binding energies: dominated by dispersion but predicted by electrostatic and dispersion/polarizability substituent constants

5 December 2018

1 reference

https://pubmed.ncbi.nlm.nih.gov/26413036

12 December 2020

A second generation distributed point polarizable water model

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12 December 2020

Improved Hydrogen Bonding at the NDDO-Type Semiempirical Quantum Mechanical/Molecular Mechanical Interface

1 reference

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Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers

1 reference

https://pubmed.ncbi.nlm.nih.gov/26413036

12 December 2020

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

1 reference

https://pubmed.ncbi.nlm.nih.gov/26413036

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Electrostatic damping functions and the penetration energy

1 reference

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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

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12 December 2020

Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field

1 reference

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12 December 2020

Identifiers

DOI

10.1021/ACS.JCTC.5B00267

1 reference

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25 February 2020

1 reference

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25 February 2020

PubMed publication ID

26413036

1 reference