Derivatives of molecular surface area and volume: Simple and exact analytical formulas

Journal of Computational Chemistry

Volumn 32, Issue 12, 2011, Pages 2647-2653

  Klenin, Konstantin V ^a   Tristram, Frank ^b   Strunk, Timo ^b   Wenzel, Wolfgang ^a,b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

implicit solvent models; molecular modeling; molecular volume; power diagram; solvent accessible surface area

Indexed keywords

ANALYTICAL FORMULAS; ATOMIC COORDINATE; BIOMOLECULAR SIMULATION; COMPUTATIONAL EFFORT; IMPLICIT SOLVENT MODEL; MOLECULAR SURFACE AREA; MOLECULAR VOLUME; POWER DIAGRAM; POWER DIAGRAMS; PRACTICAL IMPLEMENTATION; SOLVENT ACCESSIBLE SURFACE AREA; SURFACE AREA; TEMPLATE LIBRARIES;

COMPUTER SIMULATION;

SOLVENTS;

SOLVENT;

ALGORITHM; ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; METHODOLOGY;

ALGORITHMS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLVENTS;

EID: 79959698661     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21844     Document Type: Article

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