Comparison of binding affinity evaluations for FKBP ligands with state-of-the-art computational methods: FMO, QM/MM, MM-PB/SA and MP-CAFEE approaches

Chem-Bio Informatics Journal

Volumn 10, Issue 1, 2010, Pages 32-45

  Watanabe, Hirofumi ^a,b   Tanaka, Shigenori ^a,b   Okimoto, Noriaki ^c   Hasegawa, Aki ^c   Taiji, Makoto ^c   Tanida, Yoshiaki ^d   Mitsui, Takashi ^d   Katsuyama, Mariko ^d   Fujitani, Hideaki ^d  

^a KOBE UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c RIKEN   (Japan)

^d FUJITSU LABORATORIES LTD   (Japan)

Author keywords

FKBP; Fragment molecular orbital method; MM PB SA method; MP CAFEE method; Protein ligand binding affinity; QM MM method

Indexed keywords

EID: 77953200013     PISSN: 13476297     EISSN: 13470442     Source Type: Journal    
DOI: 10.1273/cbij.10.32     Document Type: Article

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