Designing Short Peptides with High Affinity for Organic Molecules: A Combined Docking, Molecular Dynamics, And Monte Carlo Approach

2012 ◽  
Vol 8 (3) ◽  
pp. 1121-1128 ◽  
Author(s):  
Rolando P. Hong Enriquez ◽  
Silvia Pavan ◽  
Fabio Benedetti ◽  
Alessandro Tossi ◽  
Adriano Savoini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Organic Molecules ◽  
Short Peptides ◽  
Monte Carlo Approach ◽  
High Affinity

scholarly journals Designing Short Peptides with High Affinity for Organic Molecules: A Combined Docking, Molecular Dynamics and Monte Carlo Approach

2013 ◽  
Vol 104 (2) ◽  
pp. 556a
Author(s):  
Rolando P. Hong Enriquez ◽  
Silvia Pavan ◽  
Fabio Benedetti ◽  
Alessandro Tossi ◽  
Adriano Savoini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Organic Molecules ◽  
Short Peptides ◽  
Monte Carlo Approach ◽  
High Affinity

An Integrated Molecular Dynamics and Monte Carlo Approach to Study Epitaxial Deposition of Silicon

2001 ◽  
Vol 672 ◽  
Author(s):  
Sweta Somasi ◽  
Bamin Khomami ◽  
Ronald Lovett
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Time Scales ◽  
Atomistic Simulation ◽  
Effective Coverage ◽  
Monte Carlo Approach ◽  
Epitaxial Deposition

ABSTRACTThe length and time scales of an atomistic simulation are often too small for any direct comparison with experimental observations. In order to study the coverage of pits (COPs) found on the Si (100) surface by epitaxial deposition, we first calculate rate of individual steps using molecular dynamics and then define a sequence of Monte-Carlo steps to study the effect of various factors on effective coverage of COPs.

Designing High-Affinity Peptides for Organic Molecules by Explicit Solvent Molecular Dynamics

2015 ◽  
Vol 119 (41) ◽  
pp. 12963-12969 ◽  
Author(s):  
Ivan Gladich ◽  
Alex Rodriguez ◽  
Rolando P. Hong Enriquez ◽  
Filomena Guida ◽  
Federico Berti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Organic Molecules ◽  
High Affinity ◽  
Explicit Solvent
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