Ligand docking simulations by generalized-ensemble algorithms

Advances in Protein Chemistry and Structural Biology

Volumn 92, Issue , 2013, Pages 63-91

  Okamoto, Yuko ^a   Kokubo, Hironori ^b   Tanaka, Toshimasa ^b  

^a NAGOYA UNIVERSITY   (Japan)

^b TAKEDA PHARMACEUTICAL COMPANY LIMITED   (Japan)

Author keywords

Computer aided drug design; Generalized ensemble algorithm; Protein ligand binding; Replica exchange molecular dynamics; Replica exchange umbrella sampling; Structure prediction

Indexed keywords

ATAZANAVIR; BIOTIN; IMATINIB; RIVAROXABAN; SILDENAFIL; TOPIRAMATE;

ALGORITHM; ANALYTIC METHOD; ARTICLE; DRUG DESIGN; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MULTIDIMENSIONAL REPLICA EXCHANGE METHOD; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; REPLICA EXCHANGE METHOD; SIMULATION; CHEMICAL STRUCTURE; COMPUTER SIMULATION; TEMPERATURE; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; DRUG DESIGN; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; TEMPERATURE; THERMODYNAMICS;

EID: 84896689539     PISSN: 18761623     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-411636-8.00002-X     Document Type: Chapter

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