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[Large scale quantum chemical calculation for drug discovery].
Kitaura K. Kitaura K. Yakugaku Zasshi. 2011;131(8):1163-9. doi: 10.1248/yakushi.131.1163. Yakugaku Zasshi. 2011. PMID: 21804319 Review. Japanese.
Analytic second derivatives of the energy in the fragment molecular orbital method.
Nakata H, Nagata T, Fedorov DG, Yokojima S, Kitaura K, Nakamura S. Nakata H, et al. J Chem Phys. 2013 Apr 28;138(16):164103. doi: 10.1063/1.4800990. J Chem Phys. 2013. PMID: 23635107
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.
Pruitt SR, Nakata H, Nagata T, Mayes M, Alexeev Y, Fletcher G, Fedorov DG, Kitaura K, Gordon MS. Pruitt SR, et al. J Chem Theory Comput. 2016 Apr 12;12(4):1423-35. doi: 10.1021/acs.jctc.5b01208. Epub 2016 Mar 9. J Chem Theory Comput. 2016. PMID: 26913837
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.
Nakata H, Fedorov DG, Yokojima S, Kitaura K, Nakamura S. Nakata H, et al. J Chem Theory Comput. 2014 Sep 9;10(9):3689-98. doi: 10.1021/ct5003829. Epub 2014 Jul 24. J Chem Theory Comput. 2014. PMID: 26588514
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