Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations

2018 ◽  
Vol 122 (42) ◽  
pp. 9747-9756
Author(s):  
Jiannan Liu ◽  
Nilesh R. Dhumal ◽  
Hyung J. Kim
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

scholarly journals Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

2017 ◽  
Vol 19 (45) ◽  
pp. 30590-30602 ◽  
Author(s):  
Marina Macchiagodena ◽  
Gianluca Del Frate ◽  
Giuseppe Brancato ◽  
Balasubramanian Chandramouli ◽  
Giordano Mancini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Computational Study ◽  
Molecular Rotor ◽  
Computational Investigation ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

A computational investigation of DPAP fluorescent molecular rotor in various chemical environments is presented.

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

Ab initio based force field and molecular dynamics simulations of crystalline TATB

2004 ◽  
Vol 120 (15) ◽  
pp. 7059-7066 ◽  
Author(s):  
Richard H. Gee ◽  
Szczepan Roszak ◽  
Krishnan Balasubramanian ◽  
Laurence E. Fried
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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