Parameterization and validation of Gromos force field to use in conformational analysis of epoxidic systems

Reynier Suardiaz; Mitchell Maestre; Ernesto Suárez; Carlos Pérez

doi:10.1016/j.theochem.2006.08.030

Parameterization and validation of Gromos force field to use in conformational analysis of epoxidic systems

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.08.030 ◽

2006 ◽

Vol 778 (1-3) ◽

pp. 21-25 ◽

Cited By ~ 4

Author(s):

Reynier Suardiaz ◽

Mitchell Maestre ◽

Ernesto Suárez ◽

Carlos Pérez

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Gromos Force Field

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Conformational Analysis of Vitamin D: NMR and Force Field Calculations

Vitamin D - Biochemical, Chemical and Clinical Aspects Related to Calcium Metabolism ◽

10.1515/9783112327203-012 ◽

1977 ◽

pp. 71-84

Keyword(s):

Vitamin D ◽

Conformational Analysis ◽

Force Field ◽

Force Field Calculations

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Conformational analysis. 122. Heats of formation of conjugated hydrocarbons by the force field method

Journal of the American Chemical Society ◽

10.1021/ja00446a001 ◽

1977 ◽

Vol 99 (4) ◽

pp. 975-986 ◽

Cited By ~ 118

Author(s):

James Kao ◽

Norman L. Allinger

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Field Method ◽

Heats Of Formation ◽

Conjugated Hydrocarbons

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ChemInform Abstract: TRANSFER OF THE FORCE FIELD OF THIAZOLIDINE: VIBRATIONAL AND CONFORMATIONAL ANALYSIS OF MONOETHYLTHIAZOLIDINES

Chemischer Informationsdienst ◽

10.1002/chin.197908072 ◽

1979 ◽

Vol 10 (8) ◽

Author(s):

M. GUILIANO ◽

G. MILLE ◽

J. CHOUTEAU

Keyword(s):

Conformational Analysis ◽

Force Field

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ChemInform Abstract: CONFORMATIONAL ANALYSIS OF BILE PIGMENTS USING FORCE FIELD CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197951084 ◽

1979 ◽

Vol 10 (51) ◽

Author(s):

H. FALK ◽

G. HOELLBACHER ◽

O. HOFER

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Bile Pigments ◽

Force Field Calculations

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Simulation of plasticity of a copper(II) coordination polyhedron with a force field based on coulombic interactions: Conformational analysis of copper(II) chelates with α-amino acids

Polyhedron ◽

10.1016/s0277-5387(00)86822-9 ◽

1990 ◽

Vol 9 (19) ◽

pp. 2419-2427 ◽

Cited By ~ 23

Author(s):

J. Sabolović ◽

N. Raos

Keyword(s):

Amino Acids ◽

Conformational Analysis ◽

Force Field ◽

Coordination Polyhedron ◽

Coulombic Interactions

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Conformational analysis of bridged biphenyls and 2,2'-bipyridines. Empirical force field calculations (MM2-V4)

The Journal of Organic Chemistry ◽

10.1021/jo00296a019 ◽

1990 ◽

Vol 55 (9) ◽

pp. 2637-2644 ◽

Cited By ~ 26

Author(s):

Carlos Jaime ◽

Josep Font

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Force Field Calculations ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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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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Conformational Analysis of Sulfated α-(1→3)-Linked D-Galactobioses Using the Mm3 Force-Field

Journal of Carbohydrate Chemistry ◽

10.1080/07328309808002362 ◽

1998 ◽

Vol 17 (9) ◽

pp. 1405-1419 ◽

Cited By ~ 18

Author(s):

Carlos A. Stortz ◽

Alberto S. Cerezo

Keyword(s):

Conformational Analysis ◽

Force Field ◽

Mm3 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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