Macrocycle conformational sampling with macromodel

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 2680-2696

  Watts, K Shawn ^a   Dalal, Pranav ^b   Tebben, Andrew J ^c   Cheney, Daniel L ^c   Shelley, John C ^a  

^a SCHRÖDINGER INC   (United States)

^b Sanzyme Ltd   (India)

^c BRISTOL MYERS SQUIBB   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EQUIVALENT CIRCUITS;

CONFORMATIONAL SAMPLINGS; CONFORMATIONAL SEARCH; FORCE FIELDS; LOW-ENERGY CONFORMATIONS; LOWER ENERGIES; MD SIMULATION; NORMAL MODES; SEARCH STEPS;

CONFORMATIONS;

CYCLODEXTRIN; CYCLOPEPTIDE; PEPTIDE; POLYGLYCINE; PROTEIN;

ALGORITHM; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; MOLECULAR DYNAMICS; THERMODYNAMICS;

ALGORITHMS; CYCLODEXTRINS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PEPTIDES, CYCLIC; PROTEINS; SOFTWARE; THERMODYNAMICS;

EID: 84908253931     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5001696     Document Type: Article

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