Optimizations of Protein Force Fields

  • Yoshitake Sakae
  • Yuko OkamotoEmail author
Part of the Springer Series on Bio- and Neurosystems book series (SSBN, volume 8)


In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various methods for force-field parameter optimizations. Finally, some examples of our applications of these parameter optimization methods are given and they are compared with the results from the existing force fields.



The computations were performed on the computers at the Research Center for Computational Science, Institute for Molecular Science, Information Technology Center, Nagoya University, and Center for Computational Sciences, University of Tsukuba. This work was supported, in part, by the Grants-in-Aid for the Academic Frontier Project, “Intelligent Information Science”, for Scientific Research on Innovative Areas (“Fluctuations and Biological Functions” ), and for the Next Generation Super Computing Project, Nanoscience Program and Computational Materials Science Initiative from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.


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© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Department of Theoretical and Computational Molecular ScienceInstitute for Molecular ScienceOkazakiJapan
  2. 2.Department of Physics, Graduate School of ScienceNagoya UniversityNagoyaJapan
  3. 3.Structural Biology Research Center, Graduate School of ScienceNagoya UniversityNagoyaJapan
  4. 4.Center for Computational Science, Graduate School of EngineeringNagoya UniversityNagoyaJapan
  5. 5.Information Technology CenterNagoya UniversityNagoyaJapan

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