Comparison of Carbohydrate Force Fields Using Gaussian Accelerated Molecular Dynamics Simulations and Development of Force Field Parameters for Heparin-Analogue Pentasaccharides

2019 ◽  
Vol 59 (11) ◽  
pp. 4855-4867 ◽  
Author(s):  
Gábor Balogh ◽  
Tamás Gyöngyösi ◽  
István Timári ◽  
Mihály Herczeg ◽  
Anikó Borbás ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Accelerated Molecular Dynamics ◽  
Force Field Parameters ◽  
Dynamics Simulations

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

2012 ◽  
Vol 18 (8) ◽  
pp. 3455-3466 ◽  
Author(s):  
Gül Altınbaş Özpınar ◽  
Frank R. Beierlein ◽  
Wolfgang Peukert ◽  
Dirk Zahn ◽  
Timothy Clark
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Force Field Parameters ◽  
Dynamics Simulations

scholarly journals Development of a Force Field Topology Database for Detergents for Molecular Dynamics Simulations with the Amber Force Fields

2012 ◽  
Vol 102 (3) ◽  
pp. 395a-396a
Author(s):  
Stéphane Abel ◽  
François-Yves Dupradeau ◽  
Beatrice de Foresta ◽  
Massimo Marchi
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Dynamics Simulations ◽  
Amber Force Fields
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