Dissertation/Thesis Abstract

Event-Driven Molecular Dynamics Simulations of Protein Mixtures
by Cyran, Marek A., M.S., Rochester Institute of Technology, 2011, 55; 1492492
Abstract (Summary)

The structure of liquids is central to their thermodynamic properties and is described in a probabilistic manner. The structure is a consequence of the forces between the molecules and may be investigated with the use of many techniques. One of these techniques is the use of computer simulation, and in particular the techniques are called Monte Carlo Statistical Thermodynamic simulation, and Molecular Dynamics. In this thesis we construct a program that is capable of carrying out Event-Driven Molecular Dynamics simulation of mixtures of particles that have stepwise constant pair potential energies. We have implemented our simulation for the case of square-well particles that have a hard impenetrable core surrounded by a attractive potential well. Such mixtures are important for understanding the behavior of biological macromolecules at the high concentrations that occur in living cells. To test our implementation we have compared the resulting pair correlation functions with those that result from Monte Carlo simulations. While these pair correlation functions are in rather close agreement there remain discrepancies that remain to be resolved.

Indexing (document details)
Advisor: Harkin, Anthony A.
Commitee: Harkin, Anthony A., Ross, David S., Thurston, George M.
School: Rochester Institute of Technology
Department: Applied Mathematics
School Location: United States -- New York
Source: MAI 49/05M, Masters Abstracts International
Subjects: Plasma physics, Computer science
Keywords: Molecular dynamics
Publication Number: 1492492
ISBN: 978-1-124-64619-0
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