The GB/SA continuum model for solvation. A fast analytical method for the calculation of approximate Born radii

Journal of Physical Chemistry A

Volumn 101, Issue 16, 1997, Pages 3005-3014

  Qiu, Di ^a   Shenkin, Peter S ^a   Hollinger, Frank P ^a   Still, W Clark ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4043171970     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961992r     Document Type: Article

References (30)

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25. 24 For organic molecules having no specific AMBER parameters, functional-group-based parameters were assigned by analogy with corresponding peptidic side-chain functionality. Where no adequate analogy existed, partial atomic charges were developed by electrostatic potential (ESP) fitting of HF/6-31+G* wave functions, and torsional parameters were developed to reproduce HF/6-31+G* level conformational energies. For some peptides and carbohydrates, original AMBER parameters have been modified to better fit quantum mechanical data: a) McDonald, D. Q.; Still, W. C. Tetrahedron Lett. 1992, 33, 7743. (b) Senderowitz, H.; Parish, C.; Still, W. C. J. Am. Chem. Soc. 1996, 118, 2078. (c) McDonald, D. Q.; Still, W. C. J. Org. Chem. 1996, 61, 1385.
26. 24 For organic molecules having no specific AMBER parameters, functional-group-based parameters were assigned by analogy with corresponding peptidic side-chain functionality. Where no adequate analogy existed, partial atomic charges were developed by electrostatic potential (ESP) fitting of HF/6-31+G* wave functions, and torsional parameters were developed to reproduce HF/6-31+G* level conformational energies. For some peptides and carbohydrates, original AMBER parameters have been modified to better fit quantum mechanical data: a) McDonald, D. Q.; Still, W. C. Tetrahedron Lett. 1992, 33, 7743. (b) Senderowitz, H.; Parish, C.; Still, W. C. J. Am. Chem. Soc. 1996, 118, 2078. (c) McDonald, D. Q.; Still, W. C. J. Org. Chem. 1996, 61, 1385.
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