Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 3, Pages 1866-1881Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b01072
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Funding
- Lawrence Livermore National Laboratory [17-ERD-043]
- U.S. Department of Energy [DE-AC52-07NA27344]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- DOE Office of Science User Facility [DE-AC05-00OR22725, LLNL-JRNL-793877]
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We describe the development and implementation of a quasi-equilibrium hydration shell model of biomolecular solvation with adaptive boundaries. Applying the model to microsecond-long molecular dynamics simulations of several protein systems of varying complexity, we find that the model simulation results are of comparable quality to those obtained from simulations of fully solvated systems, but at a reduced computational cost. We discuss the dominant sources of error in the model and outline directions for future improvements.
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