Molecular Dynamics Simulations Based on Newly Developed Force Field Parameters for Cu2+ Spin Labels Provide Insights into Double-Histidine-Based Double Electron–Electron Resonance

2020 ◽  
Vol 124 (14) ◽  
pp. 2788-2797 ◽  
Author(s):  
Xiaowei Bogetti ◽  
Shreya Ghosh ◽  
Austin Gamble Jarvi ◽  
Junmei Wang ◽  
Sunil Saxena
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Spin Labels ◽  
Electron Resonance ◽  
Double Electron ◽  
Force Field Parameters ◽  
Dynamics Simulations ◽  
Double Electron Electron Resonance

scholarly journals Guiding Double Electron Electron Resonance Experiments using Information Theory and Molecular Dynamics Simulations

2017 ◽  
Vol 112 (3) ◽  
pp. 192a
Author(s):  
Jennifer M. Hays ◽  
Marissa Kieber ◽  
David Nyenhuis ◽  
Linda Columbus ◽  
David Cafiso ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Information Theory ◽  
Molecular Dynamics Simulations ◽  
Electron Resonance ◽  
Double Electron ◽  
Dynamics Simulations ◽  
Double Electron Electron Resonance

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

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
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