Dynamic Docking Using Multicanonical Molecular Dynamics: Simulating Complex Formation at the Atomistic Level
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Springer US
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http://link.springer.com/content/pdf/10.1007/978-1-0716-1209-5_11
Reference45 articles.
1. Kamiya N, Yonezawa Y, Nakamura H et al (2008) Protein-inhibitor flexible docking by a multicanonical sampling: native complex structure with the lowest free energy and a free-energy barrier distinguishing the native complex from the others. Proteins 70:41–53. https://doi.org/10.1002/prot.21409
2. Bekker G-J, Kamiya N, Araki M et al (2017) Accurate prediction of complex structure and affinity for a flexible protein receptor and its inhibitor. J Chem Theory Comput 13:2389–2399. https://doi.org/10.1021/acs.jctc.6b01127
3. Bekker G-J, Araki M, Oshima K et al (2019) Dynamic docking of a medium-sized molecule to its receptor by multicanonical MD simulations. J Phys Chem B 123:2479–2490. https://doi.org/10.1021/acs.jpcb.8b12419
4. Bekker G-J, Fukuda I, Higo J et al (2020) Mutual population-shift driven antibody-peptide binding elucidated by molecular dynamics simulations. Sci Rep 10:1406. https://doi.org/10.1038/s41598-020-58320-z
5. Gioia D, Bertazzo M, Recanatini M et al (2017) Dynamic docking: a paradigm shift in computational drug discovery. Molecules 22:2029. https://doi.org/10.3390/molecules22112029
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