Molecular Dynamics Simulation-Based Evaluation of the Binding Free Energies of Computationally Designed Drug Candidates: Importance of the Dynamical Effects

The computational structure-based drug design (SBDD) mainly aims at generating or discovering new chemical compounds with sufficiently large binding free energy. In any de novo drug design methods and virtual screening methods, drug candidates are selected by approximately evaluating the binding fre...

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Veröffentlicht in:	Chemical & pharmaceutical bulletin 2014/07/01, Vol.62(7), pp.661-667
Hauptverfasser:	Yamashita, Takefumi, Ueda, Akihiko, Mitsui, Takashi, Tomonaga, Atsushi, Matsumoto, Shunji, Kodama, Tatsuhiko, Fujitani, Hideaki
Format:	Artikel
Sprache:	eng
Schlagworte:	binding free energy Binding Sites computational drug design Drug Design high-performance computing molecular dynamics Molecular Dynamics Simulation Pharmaceutical Preparations - chemistry Pharmaceutical Preparations - metabolism Protein Binding Proteins - chemistry Proteins - metabolism Thermodynamics
Online-Zugang:	Volltext
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