Residue energy and mobility in sequence to global structure and dynamics of a HIV-1 protease (1DIFA) by a coarse-grained Monte Carlo simulation

2009 ◽  
Vol 130 (4) ◽  
pp. 044906 ◽  
Author(s):  
R. B. Pandey ◽  
B. L. Farmer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Global Structure ◽  
Coarse Grained ◽  
Structure And Dynamics ◽  
Hiv 1

Coarse-grained Monte Carlo simulation of excitation and ionization collisions

2016 ◽  
Author(s):  
Hai P. Le ◽  
Bokai Yan ◽  
Russel E. Caflisch ◽  
Jean-Luc Cambier
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Coarse Grained

Monte Carlo simulation of chlorine adsorbed on graphite

1988 ◽  
Vol 66 (4) ◽  
pp. 955-962 ◽  
Author(s):  
Soong-Hyuck Suh ◽  
Seamus F. O'Shea
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Basal Plane ◽  
Thermodynamic Data ◽  
Molecular Chlorine ◽  
Monte Carlo Calculations ◽  
Structure And Dynamics ◽  
Wide Range ◽  
Do So ◽  
Molecule Surface

Monte Carlo calculations are reported for patches of molecular chlorine adsorbed on the basal plane of graphite. A variety of combinations of intermolecular and molecule–surface potentials have been tested, and the resulting structural predictions cover a wide range of behaviour. None of the combinations employed here can explain the recent experimental observations, but it is clear that at least some could be adjusted to do so. However, the lack of thermodynamic data concerning the interaction between the molecules and the surface presents a major obstacle. Further experiments which give information about the energetics of the system are needed before a definitive account of the structure and dynamics can be given.

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