MD Simulation - SlideShare
www.slideshare.net › puneetkacker › md-simulationSep 30, 2013 · MD Simulation 1. MD SIMULATION Molecular Modeling and Drug Design Dr. Puneet Kacker www.puneetsclassroom.in 2. MD Simulation: Introduction One of the principal tools in the theoretical study of biological molecules Calculates the time dependent behavior of a molecular system Provides detailed information on the fluctuations and conformational changes of proteins and nucleic acids Used to ...
MD Simulation - SlideShare
https://www.slideshare.net/puneetkacker/md-simulation30.09.2013 · MD Simulation 1. MD SIMULATION Molecular Modeling and Drug Design Dr. Puneet Kacker www.puneetsclassroom.in 2. MD Simulation: Introduction One of the principal tools in the theoretical study of biological molecules Calculates the time dependent behavior of a molecular system Provides detailed information on the fluctuations and conformational changes of …
CE 530 Molecular Simulation
www.eng.buffalo.edu › Lectures › Lecture1What is Molecular Simulation? ¡ Molecular simulation is a computational “experiment” conducted on a molecular model. ¡ Many configurations are generated, and averages taken to yield the “measurements.” One of two methods is used: Molecular dynamics Monte Carlo Integration of equations of motion Ensemble average