Assessing the suitability of the multilevel strategy for the conformational analysis of small ligands

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 1164-1172

  Juárez Jiménez, Jordi ^a   Barril, Xavier ^a,b   Orozco, Modesto ^a,c   Pouplana, Ramon ^a   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^c INSTITUTE FOR RESEARCH IN BIOMEDICINE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBIOTICS; CALCULATIONS; CHEMICAL COMPOUNDS; FREE ENERGY; LIGANDS; PLASTIC DEFORMATION; SOLUTIONS;

COMPUTATIONAL STRATEGY; CONFORMATIONAL ANALYSIS; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL PREFERENCES; CONFORMATIONAL SPACE; HIGH-LEVEL AB INITIO CALCULATIONS; RELATIVE FREE ENERGY; RELATIVE STABILITIES;

CONFORMATIONS;

LIGAND; PHENETHYLAMINE DERIVATIVE; STREPTOMYCIN;

CHEMISTRY; CONFORMATION; DRUG DESIGN; MOLECULAR DYNAMICS;

DRUG DESIGN; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PHENETHYLAMINES; STREPTOMYCIN;

EID: 84921501560     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp506779y     Document Type: Article

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