Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 6, Pages 3559-3566Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1590311
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Jarzynski's equality is applied to free energy calculations from steered molecular dynamics simulations of biomolecules. The helix-coil transition of deca-alanine in vacuum is used as an example. With about ten trajectories sampled, the second order cumulant expansion, among the various averaging schemes examined, yields the most accurate estimates. We compare umbrella sampling and the present method, and find that their efficiencies are comparable. (C) 2003 American Institute of Physics.
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