Probing Allosteric Inhibition Mechanisms of the Hsp70 Chaperone Proteins Using Molecular Dynamics Simulations and Analysis of the Residue Interaction Networks

Journal of Chemical Information and Modeling

Volumn 56, Issue 8, 2016, Pages 1490-1517

  Stetz, Gabrielle ^a   Verkhivker, Gennady M ^a  

^a CHAPMAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CONFORMATIONS; DYNAMICS; ESCHERICHIA COLI; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES; PROTEINS;

ALLOSTERIC COMMUNICATION; ALLOSTERIC REGULATION; COMPUTATIONAL APPROACH; CONFORMATIONAL DYNAMICS; EXPERIMENTAL EVIDENCE; MOLECULAR DYNAMICS SIMULATIONS; NETWORK-BASED MODELING; SMALL MOLECULE INHIBITOR;

COMPLEX NETWORKS;

HEAT SHOCK PROTEIN 70; HSPA1A PROTEIN, HUMAN;

ALLOSTERISM; ANTAGONISTS AND INHIBITORS; CHEMISTRY; DRUG EFFECTS; ESCHERICHIA COLI; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; PROTEIN STABILITY; THERMODYNAMICS;

ALLOSTERIC REGULATION; ESCHERICHIA COLI; HSP70 HEAT-SHOCK PROTEINS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN STABILITY; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS;

EID: 84983523347     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00755     Document Type: Article

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