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Journal of Vacuum Science and Technology B:Nanotechnology and Microelectronics
Paper
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
Abstract
The free energy of amino acid side chain analogs was calculated. The free energy was correctly computed by simulation techniques. A large scale distributed computing was used to access computational resources to sample molecular systems and thus reduce statistical uncertainties of measured free energies.
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