Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 111, Issue 30, Pages 8910-8918Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp072302u
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Funding
- NIGMS NIH HHS [R01 GM062838, R01 GM062838-04, GM62838] Funding Source: Medline
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We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particularly suited for boundary element methods. Free parameters are determined by comparison to experimental data as well as high-level quantum mechanical reference calculations. The method is general and can be easily extended in several directions. The model is tested on various chemical substances and found to yield good-quality estimates of the solvation free energy without obvious indication of any introduced bias. Once optimized, the model is applied to a series of proteins, and factors such as protein size or partial charge assignments are studied.
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