A general ab initio approach for free energy landscapes of biological molecules around the transition states : Fusion of the classical molecular mechanics simulation and the quantum chemical calculation

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概要

• 論文の詳細を見る

• A general algorithm to obtain the free energy values at various molecular states was developed. The effectiveness of the algorithm was shown by the application to reveal the free energy landscape of the cis-trans imide isomerization of a peptide dimer, -Ala-Pro-, by performing the multicanonical molecular dynamics simulations and the ab initio molecular orbital calculations. Because of the generality of the current algorithm, many different kinds of applications are available for analyses of the free energies of biological molecules in the activated states.

• 日本学士院の論文

著者

• Nakamura Hatsuo

  Faculty Of Engineering Osaka Electro-communication University

• Nakamura H

  Univ. Tokyo

• Nakamura H

  Institute For Protein Research Osaka University

• Higo J

  Biomolecular Engineering Research Institute

• Higo Junichi

  Department Of Physics Faculty Of Science Kyushu University

• Ono S

  Ntt Corp. Musashino‐shi Jpn

• Ono Satoshi

  Department Of Gastroenterology Graduate School Of Medicine University Of Tokyo

• Nakamura Haruki

  Institute For Protein Research

• Ono Satoshi

  Department Of Gastroenterology Graduate School Of Medicine

• HIGO Junichi

  Department of Bioinformatics, Biomolecular Engineering Research Institute

• ONO Satoshi

  Department of Bioinformatics, Biomolecular Engineering Research Institute (BERT)

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