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

Journal of Computational Chemistry

Volumn 20, Issue 7, 1999, Pages 688-703

  Weiser, Jörg ^a   Shenkin, Peter S ^a   Still, W Clark ^a  

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

Author keywords

Breadth first algorithm; Buried atom elimination (BAE); Depth first algorithm; Gaussian shape; Neighbor list reduction (NLR); Solvent accessible surface area (SASA); Van der Waals surface areas (vdWSA)

Indexed keywords

EID: 0009581180     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199905)20:7<688::AID-JCC4>3.0.CO;2-F     Document Type: Article

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