(Q42155105)

English

Development of polarizable models for molecular mechanical calculations II: induced dipole models significantly improve accuracy of intermolecular interaction energies

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Development of polarizable models for molecular mechanical calculations II: induced dipole models significantly improve accuracy of intermolecular interaction energies (English)

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

object named as

Jun Wang

4

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object named as

Junmei Wang

1

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object named as

Ray Luo

8

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author name string

Piotr Cieplak

2

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Jie Li

3

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Qin Cai

5

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

MengJuei Hsieh

6

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Hongxing Lei

7

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Yong Duan

9

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Europe PubMed Central

PMC publication ID

17 October 2017

language of work or name

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publication date

10 March 2011

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Europe PubMed Central

PMC publication ID

17 October 2017

Journal of Physical Chemistry B

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Europe PubMed Central

PMC publication ID

17 October 2017

115

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

12

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

3100-3111

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

Polarization effects in molecular mechanical force fields

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

n-->pi* interactions in proteins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Current status of the AMOEBA polarizable force field

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Force fields for protein simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

29 May 2018

Polarizable force field development and molecular dynamics simulations of ionic liquids.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

17 August 2018

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

17 August 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

17 August 2018

Quantum mechanical continuum solvation models.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

17 August 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3082585

17 August 2018

Resonance Character of Hydrogen‐bonding Interactions in Water and Other H‐bonded Species

1 reference

https://pubmed.ncbi.nlm.nih.gov/21391583

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/21391583

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A novel computational scheme for accurate and efficient evaluation of π-π and π-σ stacking

1 reference

https://pubmed.ncbi.nlm.nih.gov/21391583

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of stabilization energies in π-π and cation-π interactions involved in biological macromolecules by ab initio calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/21391583

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Aromatic rings act as hydrogen bond acceptors

1 reference

https://pubmed.ncbi.nlm.nih.gov/21391583

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JP1121382

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

17 October 2017

ResearchGate publication ID

0 references

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