Some practical aspects of free energy calculations from molecular dynamics simulation.

Srikanta Sen Lennart Nilsson

Published in: J. Comput. Chem. (1999)

Keyphrases

molecular dynamics
free energy
molecular dynamics simulations
scientific data
high performance computing
upper bound
belief propagation
fixed point
protein folding
graphical models
approximate inference
data generation
fluid flow
higher order
sufficient conditions
competitive learning