New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Bruno A. C. Horta; Patrick F. J. Fuchs; Wilfred F. van Gunsteren; Philippe H. Hünenberger

doi:10.1021/ct1006407

New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Journal of Chemical Theory and Computation ◽

10.1021/ct1006407 ◽

2011 ◽

Vol 7 (4) ◽

pp. 1016-1031 ◽

Cited By ~ 86

Author(s):

Bruno A. C. Horta ◽

Patrick F. J. Fuchs ◽

Wilfred F. van Gunsteren ◽

Philippe H. Hünenberger

Keyword(s):

Force Field ◽

Carboxylic Acids ◽

Interaction Parameters ◽

Pure Liquid ◽

Gromos Force Field

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New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

Journal of Chemical Theory and Computation ◽

10.1021/ct300156h ◽

2012 ◽

Vol 8 (10) ◽

pp. 3705-3723 ◽

Cited By ~ 130

Author(s):

Maria M. Reif ◽

Philippe H. Hünenberger ◽

Chris Oostenbrink

Keyword(s):

Amino Acid ◽

Force Field ◽

Interaction Parameters ◽

Side Chains ◽

Amino Acid Side Chains ◽

Gromos Force Field

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Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol

Journal of Computational Chemistry ◽

10.1002/jcc.23021 ◽

2012 ◽

Vol 33 (24) ◽

pp. 1907-1917 ◽

Cited By ~ 11

Author(s):

Bruno A. C. Horta ◽

Zhixiong Lin ◽

Wei Huang ◽

Sereina Riniker ◽

Wilfred F. van Gunsteren ◽

...

Keyword(s):

Force Field ◽

Model Compound ◽

Interaction Parameters ◽

Peptide Backbone ◽

Beta Peptides ◽

Gromos Force Field ◽

Field Influence

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On the sensitivity of MD trajectories to changes in water-protein interaction parameters: The potato carboxypeptidase inhibitor in water as a test case for the GROMOS force field

Proteins Structure Function and Bioinformatics ◽

10.1002/(sici)1097-0134(199605)25:1<89::aid-prot7>3.0.co;2-f ◽

1996 ◽

Vol 25 (1) ◽

pp. 89-103 ◽

Cited By ~ 23

Author(s):

Xavier Daura ◽

Baldomero Oliva ◽

Enrique Querol ◽

Francesc X. Avilés ◽

Orlando Tapia

Keyword(s):

Force Field ◽

Protein Interaction ◽

Interaction Parameters ◽

Test Case ◽

Carboxypeptidase Inhibitor ◽

Gromos Force Field

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The performance of non-polarizable and polarizable force-field parameter sets for ethylene glycol in molecular dynamics simulations of the pure liquid and its aqueous mixtures

Molecular Physics ◽

10.1080/00268970701444631 ◽

2007 ◽

Vol 105 (13-14) ◽

pp. 1861-1881 ◽

Cited By ~ 44

Author(s):

D. P. Geerke ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Field Parameter ◽

Pure Liquid ◽

Aqueous Mixtures ◽

Polarizable Force Field ◽

Force Field Parameter ◽

Dynamics Simulations

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ChemInform Abstract: CONSISTENT FORCE FIELD STUDIES OF INTERMOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS. 3. THE C:O.CNTDOT..CNTDOT..CNTDOT.H-O HYDROGEN BOND AND THE ANALYSIS OF THE ENERGETICS AND PACKING OF CARBOXYLIC ACIDS

Chemischer Informationsdienst ◽

10.1002/chin.197951071 ◽

1979 ◽

Vol 10 (51) ◽

Author(s):

A. T. HAGLER ◽

P. DAUBER ◽

S. LIFSON

Keyword(s):

Hydrogen Bond ◽

Force Field ◽

Carboxylic Acids ◽

Field Studies ◽

Intermolecular Forces ◽

Consistent Force Field ◽

Hydrogen Bonded

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Molecular dynamics of B-DNA including water and counterions: a 140-ps trajectory for d(CGCGAATTCGCG) based on the GROMOS force field

Journal of the American Chemical Society ◽

10.1021/ja00013a043 ◽

1991 ◽

Vol 113 (13) ◽

pp. 5027-5040 ◽

Cited By ~ 80

Author(s):

S. Swaminathan ◽

G. Ravishanker ◽

David L. Beveridge

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Gromos Force Field

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Molecular Dynamics Simulations of DNA with Protein's Consistent GROMOS Force Field and the Role of Counterions' Symmetry

Journal of the American Chemical Society ◽

10.1021/ja9641665 ◽

1997 ◽

Vol 119 (25) ◽

pp. 5934-5938 ◽

Cited By ~ 17

Author(s):

O. Tapia ◽

I. Velázquez

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Gromos Force Field

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N.L. Allinger and S.H.M. Chang: Conformational analysis—CXXIII. Carboxylic acids and esters in force field calculations

Tetrahedron ◽

10.1016/0040-4020(78)80088-x ◽

1978 ◽

Vol 34 (13) ◽

pp. 1854

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Carboxylic Acids ◽

Force Field Calculations

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Hamiltonian Reweighing To Refine Protein Backbone Dihedral Angle Parameters in the GROMOS Force Field

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b01034 ◽

2019 ◽

Vol 60 (1) ◽

pp. 279-288 ◽

Cited By ~ 1

Author(s):

Matthias Diem ◽

Chris Oostenbrink

Keyword(s):

Force Field ◽

Dihedral Angle ◽

Protein Backbone ◽

Backbone Dihedral Angle ◽

Gromos Force Field

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ChemInform Abstract: CONSISTENT FORCE FIELD STUDIES OF INTERMOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS. 1. CARBOXYLIC ACIDS, AMIDES, AND THE C:O.CNTDOT..CNTDOT..CNTDOT.H- HYDROGEN BONDS

Chemischer Informationsdienst ◽

10.1002/chin.197951069 ◽

1979 ◽

Vol 10 (51) ◽

Author(s):

S. LIFSON ◽

A. T. HAGLER ◽

P. DAUBER

Keyword(s):

Hydrogen Bonds ◽

Force Field ◽

Carboxylic Acids ◽

Field Studies ◽

Intermolecular Forces ◽

Consistent Force Field ◽

Hydrogen Bonded

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