Molecular dynamics analysis to evaluate docking pose prediction
Author:
Affiliation:
1. Laboratory for Systems Biology and Medicine, Research Center for Advanced Science and Technology, the University of Tokyo
Publisher
Biophysical Society of Japan
Subject
General Medicine
Link
https://www.jstage.jst.go.jp/article/biophysico/13/0/13_181/_pdf
Reference12 articles.
1. [2] Drews, J. Drug discovery: a historical perspective. Science 287, 1960–1964 (2000).
2. [8] Yamashita, T., Ueda, A., Mitsui, T., Tomonaga, A., Matsumoto, S., Kodama, T., et al. Molecular dynamics simulation-based evaluation of the binding free energies of computationally designed drug candidates: importance of the dynamical effects. Chem. Pharm. Bull. 62, 661–667 (2014).
3. [9] Yamashita, T., Ueda, A., Mitsui, T., Tomonaga, A., Matsumoto, S., Kodama, T., et al. The feasibility of an efficient drug design method with high-performance computers. Chem. Pharm. Bull. 63, 147–155 (2015).
4. [12] Cavalli, A., Bottegoni, G., Raco, C., De Vivo, M. & Recanatini, M. A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase. J. Med. Chem. 47, 3991–3999 (2004).
5. [16] Fujitani, H., Matsuura, A., Sakai, S., Sato, H. & Tanida, Y. High-level ab initio calculations to improve protein backbone dihedral parameters. J. Chem. Theory Comput. 5, 1155–1165 (2009).
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