Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models

Journal of Chemical Information and Modeling

Volumn 54, Issue 5, 2014, Pages 1425-1432

  Razavi, Asghar M ^a   Wuest, William M ^a   Voelz, Vincent A ^a  

^a Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CHEMICAL MODIFICATION; CONFORMATIONS; CROSSLINKING; DEGREES OF FREEDOM (MECHANICS); MOLECULAR DYNAMICS; POPULATION STATISTICS;

CONFORMATIONAL POPULATION; CONFORMATIONAL TRANSITIONS; COVALENTLY CROSS-LINKED; EXTENSIVE SIMULATIONS; MOLECULAR SIMULATIONS; PROTEIN-PROTEIN INTERACTIONS; REPLICA EXCHANGE MOLECULAR DYNAMICS; SIMULATION BASED APPROACHES;

PEPTIDES;

BACTERIAL PROTEIN; CYCLOPEPTIDE; PEPTIDOMIMETIC AGENT;

AMINO ACID SEQUENCE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; DRUG SCREENING; KINETICS; METABOLISM; METHYLATION; PROBABILITY; PROCEDURES; PROTEIN SECONDARY STRUCTURE; PSEUDOMONAS;

AMINO ACID SEQUENCE; BACTERIAL PROTEINS; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; KINETICS; MARKOV CHAINS; METHYLATION; MODELS, MOLECULAR; PEPTIDES, CYCLIC; PEPTIDOMIMETICS; PROTEIN STRUCTURE, SECONDARY; PSEUDOMONAS;

EID: 84901608851     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500102y     Document Type: Article

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