(Q34599801)

3 August 2017

title

The Design of a Next Generation Force Field: The X-POL Potential (English)

1 reference

3 August 2017

1 reference

Wangshen Xie

1

1 reference

3 August 2017

Jiali Gao

series ordinal

2

1 reference

3 August 2017

publication date

1 November 2007

1 reference

Journal of Chemical Theory and Computation

3 August 2017

published in

1 reference

3 August 2017

volume

3

1 reference

3 August 2017

issue

6

1 reference

3 August 2017

page(s)

1890-1900

1 reference

Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization

3 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

All-atom empirical potential for molecular modeling and dynamics studies of proteins

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Validation of the 53A6 GROMOS force field

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Empirical force fields for biological macromolecules: overview and issues.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

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

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Unified Approach for Molecular Dynamics and Density-Functional Theory

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

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

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

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

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2577589

SCC-DFTB: what is the proper degree of self-consistency?

26 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18985172

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18985172

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/18985172

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT700167B

1 reference

3 August 2017

1 reference

3 August 2017

1 reference