Optimization of Gaussian surface calculations and extension to solvent-accessible surface areas.

Weiser, Jörg; Shenkin, Peter S; Still, W Clark

Weiser, Jörg; Shenkin, Peter S; Still, W Clark.

Afiliación

Weiser J; Department of Chemistry, Columbia University, New York, New York 10027.
Shenkin PS; Department of Chemistry, Columbia University, New York, New York 10027.
Still WC; Department of Chemistry, Columbia University, New York, New York 10027.

J Comput Chem ; 20(7): 688-703, 1999 May.

Article en En | MEDLINE | ID: mdl-34376031

Palabras clave

Gaussian shape; breadth-first algorithm; buried atom elimination (BAE); depth-first algorithm; neighbor-list reduction (NLR); solvent-accessible surface area (SASA); van der Waals surface areas (vdWSA)

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 1999 Tipo del documento: Article

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