Computational insight into small molecule inhibition of cyclophilins

Journal of Chemical Information and Modeling

Volumn 51, Issue 2, 2011, Pages 475-482

  Sambasivarao, Somisetti V ^a   Acevedo, Orlando ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; ENZYMES; FREE ENERGY; HYDROPHOBICITY; MOLECULES; PERTURBATION TECHNIQUES; SAMPLING;

ACTIVE SITE RESIDUES; BINDING AFFINITIES; FREE ENERGY PERTURBATION; HYDROPHOBIC INTERACTIONS; NONBONDED INTERACTION; PEPTIDYL-PROLYL ISOMERASE; SMALL MOLECULE INHIBITOR; STATISTICAL SAMPLING;

BINDING ENERGY;

CYCLOPHILIN; CYCLOPHILIN A; CYCLOPHILIN B; ENZYME INHIBITOR; KETONE; UREA;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; ENZYME ACTIVE SITE; IC 50; MONTE CARLO METHOD; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; CYCLOPHILIN A; CYCLOPHILINS; ENZYME INHIBITORS; INHIBITORY CONCENTRATION 50; KETONES; MODELS, MOLECULAR; MONTE CARLO METHOD; THERMODYNAMICS; UREA;

EID: 79952121290     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci1004114     Document Type: Article

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