SCOPUS 정보 검색 플랫폼

Volumn 16, Issue 11, 2010, Pages 1753-1764

Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: A quantum mechanical and molecular dynamics study

(7) Rayo, Josep a,b Muñoz, Lourdes a Rosell, Gloria c Hammock, Bruce D d Guerrero, Angel a Luque, F Javier c Pouplana, Ramon c

a INSTITUTE OF ADVANCED CHEMISTRY OF CATALONIA IQAC CSIC (Spain)

b BEN GURION UNIVERSITY OF THE NEGEV (Israel)

c UNIVERSITY OF BARCELONA (Spain)

d UNIVERSITY OF CALIFORNIA (United States)

Author keywords

Esterase; Fluorinated ketones; Molecular dynamics; Quantum mechanical computations; Structure based drug design

Indexed keywords

1,1,1 TRIFLUORO 3 OCTYLOXYPROPAN 2 ONE; CARBONYL DERIVATIVE; CARBOXYLESTERASE; ESTERASE INHIBITOR; KETONE; TRIFLUOROMETHYLKETONE; UNCLASSIFIED DRUG;

ATOM; BINDING SITE; CALCULATION; CONFERENCE PAPER; ENERGY; ENZYME INHIBITION; ENZYME SPECIFICITY; ENZYME SUBSTRATE; FLUORINATION; GAS; HUMAN; HYDRATION; LIPOPHILICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHYSICAL PHASE; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION; SYNTHESIS; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CARBOXYLIC ESTER HYDROLASES; ENZYME INHIBITORS; ESTERASES; HALOGENATION; HUMANS; HYDROGEN BONDING; INHIBITORY CONCENTRATION 50; KETONES; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

HEXAPODA; MAMMALIA;

EID: 77957885743 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-010-0807-4 Document Type: Conference Paper

Times cited : (11)

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