Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations

2001 ◽  
Vol 22 (10) ◽  
pp. 1113-1123 ◽  
Author(s):  
Christopher J. Van Zele ◽  
Mark A. Cunningham ◽  
Marvin W. Makinen
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Spin Label ◽  
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

Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2 /water interfaces

2011 ◽  
Vol 249 (2) ◽  
pp. 292-305 ◽  
Author(s):  
Anke Butenuth ◽  
Gianpietro Moras ◽  
Julian Schneider ◽  
Mohammad Koleini ◽  
Susan Köppen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Sio2 ◽  
Force Field Parameters ◽  
Dynamics Simulations
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