A comparison of the Low Mode and Monte Carlo conformational search methods

Journal of Molecular Graphics and Modelling

Volumn 21, Issue 2, 2002, Pages 129-150

  Parish, Carol ^a   Lombardi, Rosina ^a   Sinclair, Kent ^a   Smith, Emelyn ^a   Goldberg, Alla ^a   Rappleye, Melissa ^a   Dure, Myrianne ^a  

^a HOBART AND WILLIAM SMITH COLLEGES   (United States)

Author keywords

Conformational analysis; Cyclic urea; Low Mode; Molecular flexibility; Monte Carlo; Mosher amide; Polyazamacrolide

Indexed keywords

2 METHOXY 2 PHENYL 2 TRIFLOUROMETHYL N ALPHA METHYL BENZYL PROPANAMIDE; 2-METHOXY-2-PHENYL-2-TRIFLOUROMETHYL-N-ALPHA-METHYL BENZYL PROPANAMIDE; AMIDE; FLUOROBENZENE; HEXAHYDRO 5,6 DIHYDROXY 1,3,4,7 TETRAKIS(PHENYLMETHYL) 2H 1,3 DIAZAPIN 2 ONE; HEXAHYDRO-5,6-DIHYDROXY-1,3,4,7-TETRAKIS(PHENYLMETHYL)-2H-1,3-DIAZAPIN-2-ONE; MACROLIDE; SINGLE HETEROCYCLIC RINGS; UREA; 2 METHOXY 2 PHENYL 2 TRIFLOUROMETHYL N ALPHA METHYLBENZYLPROPANAMIDE; POLYAZAMACROLIDE; PROPIONAMIDE DERIVATIVE; PROTEINASE INHIBITOR; UNCLASSIFIED DRUG;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER PROGRAM; CONFORMATION; HYDROGEN BOND; MONTE CARLO METHOD; CALCULATION; DRUG CONFORMATION; DRUG STRUCTURE; ENERGY; INTERMETHOD COMPARISON; PRIORITY JOURNAL;

ALGORITHMS; AMIDES; FLUOROBENZENES; HETEROCYCLIC COMPOUNDS, 1-RING; HYDROGEN BONDING; MACROLIDES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; SOFTWARE; UREA;

CONFORMATIONS; MONTE CARLO METHODS; ORGANIC COMPOUNDS;

CONFORMATIONAL SEARCH;

MOLECULAR GRAPHICS;

EID: 0036773979     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(02)00144-4     Document Type: Article

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