Molecular Dynamics: Theory, Kinetics and Implementation
( Chemical Engineering Methods and Technology )
Publication series ：Chemical Engineering Methods and Technology
Author： Daniel E. Garcia and Paige J. Green
Publisher： Nova Science Publishers, Inc.
Publication year： 2012
E-ISBN: 9781620815922
Subject： Q66 Biomechanics
Keyword： Physics
Language： ENG
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Description
Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. This book presents current research on the theory, kinetics and implementation of molecular dynamics. Topics discussed in this compilation include the molecular dynamics of proteins; molecular dynamics simulations on the extraction of fluid transport properties at the nanoscale; investigation of structural properties of drug-metabolizing enzymes using molecular dynamics simulation; double-pulse laser control of ultrafast optical Kerr effect in liquid; ZnO nano-structures for biosensing; and molecular dynamics simulations of liquid and ionic solvation of carbon tetrachloride