期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4897324
关键词
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资金
- (U.S.) Department of Energy (DOE), Office of Science, Advanced Scientific Computing Research [DE-AC02-06CH11357]
- National Science Foundation (NSF) [OCI-1147680]
- National Institute of General Medical Sciences (NIGMS) of the National Institutes of Health (NIH) [R21GM102642]
We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley bracelet and rod test problems [ D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, Charge asymmetries in hydration of polar solutes, J. Phys. Chem. B 112, 2405-2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry. (C) 2014 AIP Publishing LLC.
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