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New analytic approximation to the standard molecular volume definition and its application to generalized born calculations

✍ Scribed by Michael S. Lee; Michael Feig; Freddie R. Salsbury Jr.; Charles L. Brooks III

Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 38 KB
Volume: 24
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10367

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✦ Synopsis

Please note that typographical errors occurred in eq. ( ), eq. ( ) and eq. ( ) of this manuscript. The prefactor k in eq. ( ) should also contain 9 i 2 , i.e, kq i 2 . The correct equations ( ) and ( ) are:

📜 SIMILAR VOLUMES

New analytic approximation to the standa

New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations

✍ Michael S. Lee; Michael Feig; Freddie R. Salsbury Jr.; Charles L. Brooks III 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB

## 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 v