Absolute free energies estimated by combining precalculated molecular fragment libraries

Journal of Computational Chemistry

Volumn 30, Issue 11, 2009, Pages 1680-1691

  Zhang, Xin ^a   Mamonov, Artem B ^b   Zuckerman, Daniel M ^b  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

Author keywords

Absolute free energy; Alanine dipeptide; Molecular fragment libraries; Polymer growth; Tetra alanine

Indexed keywords

AMINO ACIDS; BINDING ENERGY; LIBRARIES; MOLECULES; PEPTIDES;

ALANINE DIPEPTIDES; COMPUTATIONAL COSTS; DYNAMICS SIMULATION; MOLECULAR FRAGMENTS; PARTITION FUNCTIONS; POLYMER GROWTH; RELATIVE BINDING AFFINITY; TETRA-ALANINE;

FREE ENERGY;

EID: 67650469656     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21337     Document Type: Article

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