MFCC-downhill simplex method for molecular structure optimization

Journal of Theoretical and Computational Chemistry

Volumn 3, Issue 3, 2004, Pages 277-289

  Chen, X H ^a   Zhang, J Z H ^a,b  

^a NEW YORK UNIVERSITY   (United States)

^b NANJING UNIVERSITY   (China)

Author keywords

KCp(18 crown 6) ; MFCC downhill simplex method; Molecular Fragmentation with Conjugated Caps (MFCC); Quantum chemical computation; Structural optimization

Indexed keywords

PROTEIN;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; PROTEIN STRUCTURE; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS;

EID: 12144254768     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633604001045     Document Type: Article

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