Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization. (Q48059470)

15 July 2018

title

Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization. (English)

1 reference

15 July 2018

Julian Tirado-Rives

3

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William L. Jorgensen

object named as

William L Jorgensen

series ordinal

4

0 references

Xin Cindy Yan

series ordinal

1

object named as

Xin Cindy Yan

1 reference

15 July 2018

Michael J Robertson

2

1 reference

15 July 2018

language of work or name

English

0 references

publication date

29 June 2017

1 reference

15 July 2018

number of pages

11

1 reference

Journal of Physical Chemistry B

inferred from page(s)

published in

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15 July 2018

volume

121

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15 July 2018

page(s)

6626-6636

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15 July 2018

issue

27

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15 July 2018

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Charge Anisotropy: Where Atomic Multipoles Matter Most

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Strength of NH···S Hydrogen Bonds in Methionine Residues Revealed by Gas-Phase IR/UV Spectroscopy.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Challenges in protein folding simulations: Timescale, representation, and analysis

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Synthesis and SAR of aminopyrimidines as novel c-Jun N-terminal kinase (JNK) inhibitors

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Influences of solvent water on protein folding: free energies of solvation of cis and trans peptides are nearly identical

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

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

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Evaluation of CM5 Charges for Condensed-Phase Modeling.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Deriving static atomic multipoles from the electrostatic potential.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Benchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Nature of the N-H...S hydrogen bond

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Halogen bonding--a novel interaction for rational drug design?

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Geometric characteristics of hydrogen bonds involving sulfur atoms in proteins

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Experimental evidence of O-H-S hydrogen bonding in supersonic jet.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Halogen bonding in supramolecular chemistry.

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Directing macromolecular conformation through halogen bonds

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energies

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Statistical and theoretical investigations on the directionality of nonbonded S...O interactions. Implications for molecular design and protein engineering

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

14 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5816952

New software for searching the Cambridge Structural Database and visualizing crystal structures

1 December 2018

1 reference

12 December 2020

Halogen bonding to a divalent sulfur atom: an experimental study of the interactions of CF3X (X = Cl, Br, I) with dimethyl sulfide

1 reference

12 December 2020

Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond

1 reference

12 December 2020

Sigma-hole bonding: molecules containing group VI atoms

1 reference

12 December 2020

Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds

1 reference

12 December 2020

Molecular mechanical study of halogen bonding in drug discovery

1 reference

12 December 2020

Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/JA00275A012

Hydrogen-bond geometry in organic crystals

5 March 2023

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/AR00105A004

5 March 2023

Identifiers

DOI

10.1021/ACS.JPCB.7B04233

1 reference

15 July 2018

PMCID

5816952

1 reference

15 July 2018

PubMed ID

28627890

1 reference

15 July 2018