INTRODUCTION TO MOLECULAR DYNAMICS SIMULATION By, Shreeman, C.S Division of Bioinformatics Faculty of life sciences Jagadguru Sri Shivarathreeswara University Mysuru- 570015
Welcome message from author
This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
Transcript
INTRODUCTION TO MOLECULAR DYNAMICS
SIMULATION
By,Shreeman, C.S
Division of BioinformaticsFaculty of life sciences
Jagadguru Sri Shivarathreeswara UniversityMysuru- 570015
Simulation - computer simulation
Molecular dynamics - definition - quantum mechanics - statistical mechanics
Schrodinger equation
Introduction
H^ ψ=Eψ
approaches to solve the problems
Force field
Methods and steps to integrate the equation
Methodological changes
Applications - protein folding : structure prediction - GPCR
Some classical MD package - AMBER - CHARMM - Gromacs - Tinker
Molecular dynamics: survey of methods for simulating the activity of proteins.
By Adcock SA1, McCammon JA chem. Rev. 2006
Preserving the Boltzmann ensemble in replica-exchange molecular dynamics
Ben Cooke1 and Scott C. Schmidler. J. Chem.. phys. 2008,129
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega, Jose LF Abascal. Phy.chem.2001.
Related Documents
