Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization

Journal of Computational Chemistry

Volumn 12, Issue 3, 1991, Pages 402-409

  Kundrot, Craig E ^a,b   Ponder, Jay W ^a,c   Richards, Frederic M ^a  

^a YALE UNIVERSITY   (United States)

^b UNIVERSITY OF COLORADO   (United States)

^c WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84986533794     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540120314     Document Type: Article

References (25)

1. An efficient newton-like method for molecular mechanics energy minimization of large molecules
2. Molecular surface Triangulation
3. Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii
4. Surface area of the intersection of three spheres with unequal radii A simplified analytical formula