Name
Title | ||
|---|---|---|
New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations. |
Abstract | ||
|---|---|---|
In a recent article (Lee, M. S.; Salsbury, F. R. Jr.; Brooks, C. L., III. J Chem Phys 2002, 116, 10606), we demonstrated that generalized Born (GB) theory provides a good approximation to Poisson electrostatic solvation energy calculations if one uses the same definitions of molecular volume for each. In this work, we present a new and improved analytic method for reproducing the Lee-Richards molecular volume, which is the most common volume definition for Poisson calculations. Overall, 1% errors are achieved for absolute solvation energies of a large set of proteins and relative solvation energies of protein conformations. We also introduce an accurate SASA approximation that uses the same machinery employed by our GB method and requires a small addition of computational cost. The combined methodology is shown to yield an efficient and accurate implicit solvent representation for simulations of biopolymers. (C) 2003 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1002/jcc.10272 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
molecular surface area,electrostatic calculations,Poisson-Boltzmann,hydrophobic effect,molecular mechanics | Statistical physics,Poisson–Boltzmann equation,Analytic element method,Computational chemistry,Chemistry,Solvation,Poisson distribution | Journal |
Volume | Issue | ISSN |
24 | 11 | 0192-8651 |
Citations | PageRank | References |
62 | 6.53 | 3 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Michael S. Lee | 1 | 217 | 29.96 |
| Michael Feig | 2 | 321 | 36.50 |
| Freddie R. Salsbury Jr. | 3 | 62 | 6.87 |
| Charles L. Brooks III | 4 | 1198 | 126.06 |