期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 4, 页码 1454-1467出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct401058w
关键词
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资金
- National Science Foundation (NSF) [DMS-1319731]
- Center for Theoretical Biological Physics through the NSF [PHY-0822283]
- National Institutes of Health (NIH) [R01GM096188]
- Deutsche Forschungsgemeinschaft (DFG)
- NSF
- NIH
- HHMI
- CTBP
- NBCR
- Direct For Mathematical & Physical Scien
- Division Of Physics [1308264] Funding Source: National Science Foundation
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [1319731] Funding Source: National Science Foundation
- Div Of Molecular and Cellular Bioscience
- Direct For Biological Sciences [1020765] Funding Source: National Science Foundation
We incorporate the Poisson-Boltzmann (PB) theory of electrostatics into our variational implicit-solvent model (VISM) for the solvation of charged molecules in an aqueous solvent. In order to numerically relax the VISM free-energy functional by our level-set method, we develop highly accurate methods for solving the dielectric PB equation and for computing the dielectric boundary force. We also apply our VISM-PB theory to analyze the solvent potentials of mean force and the effect of charges on the hydrophobic hydration for some selected molecular systems. These include some single ions, two charged particles, two charged plates, and the host guest system Cucurbit[7]uril and Bicyclo[2.2.2]octane. Our computational results show that VISM with PB theory can capture well the sensitive response of capillary evaporation to the charge in hydrophobic confinement and the polymodal hydration behavior and can provide accurate estimates of binding affinity of the host-guest system. We finally discuss several issues for further improvement of VISM.
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