Hybrid Quantum Mechanical/Molecular Mechanical Force Field Development for Large Flexible Molecules: A Molecular Dynamics Study of 18-Crown-6

1995 ◽  
Vol 99 (13) ◽  
pp. 4794-4804 ◽  
Author(s):  
Mark A. Thompson
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Field Development ◽  
Flexible Molecules ◽  
Force Field Development

Force field development and simulations of senior dialkyl sulfoxides

2016 ◽  
Vol 18 (15) ◽  
pp. 10507-10515 ◽  
Author(s):  
Vitaly V. Chaban
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Md Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Structure And Dynamics ◽  
Ethyl Methyl ◽  
Methyl Sulfoxide ◽  
Diethyl Sulfoxide

Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations.

scholarly journals Classical Force Field Development and Molecular Dynamics of [Nife] Hydrogenase

2012 ◽  
Vol 102 (3) ◽  
pp. 733a
Author(s):  
Dayle Smith ◽  
Thomas C. Squier ◽  
T.P. Straatsma
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Field Development ◽  
Force Field Development

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.

Polarizable force field development and molecular dynamics study of phosphate-based glasses

2012 ◽  
Vol 137 (23) ◽  
pp. 234502 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Devis Di Tommaso ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Polarizable Force Field ◽  
Field Development ◽  
Force Field Development
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