Biophysics and Physicobiology論文賞

日本生物物理学会では、Biophysics and Physicobiologyに掲載された論文のうち、生物物理学並びにBiophysics and Physicobiology誌に貢献した功績に対し、「Biophysics and Physicobiology論文賞」を贈っています。

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第15回Biophysics and Physicobiology 論文賞

　会誌66巻1号および学会ウェブサイトにて会員の皆様にご推薦をお願いした第15回Biophysics and Physicobiology 論文賞受賞論文が決定いたしましたので，ここにお知らせします．

Hiroaki Hata, Duy Phuoc Tran, Mohamed Marzouk Sobeh, Akio Kitao
Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model.
BPPB vol. 18, pp. 305-316 (2021)

【授賞理由】

In this paper, the authors evaluated performance of the combination of dissociation Parallel Cascade Selection Molecular Dynamics simulation (dPaCS-MD) and the Markov State Model (MSM), called dPaCS-MD/MSM. For evaluation, the authors used three protein/ligand complexes: trypsin/benzamine, FKBP/FK506, and adenosine A2A receptor/T4E. As results, the authors successfully demonstrated that the standard binding free energies obtained with dPaCS-MD/MSM are in good agreement with experimental values for all the complexes. In addition, the subsequent MSM analyses suggested the dissociation procedures.
This paper is the most cited BPPB regular article published between 2019 (vol 16) and 2024 (vol 21). It clearly indicates its high regard in the relevant research field. Moreover, this paper significantly contributes to the promotion of the journal, BPPB.
Thus, this is an outstanding paper that presents a highly valuable, precise, and applicable method for analyzing the ligand binding free energies and their procedures of ligand dissociation from its host receptor. It is expected to facilitate further advancements not only to basic science but also to industrial applications such as drug developments.

2026年6月
Biophysics and Physicobiology 論文賞選考委員会