Paper on Quantum Molecular Dynamics of Primary Proton Transfer in Bacteriorhodopsin was adopted in Cover Image of J. Phys. Chem. B.
“Hydroxide ion carrier of proton pumps in bacteriorhodopsin: Primary proton transfer”
J. Ono, M. Imai, Y. Nishimura, H. Nakai, J. Phys. Chem. B, 124, 8524-8539 (2020).
Our group member will give 2 oral presentations at SCCJ Conference 2020 Fall.
Dr. Ono gave an invited talk at The 58th Annual Meeting of the Biophysical Society of Japan.
Date: September 16-18, 2020
Venue: Online
Author(s): Junichi Ono
Title: Microscopic mechanisms of proton transfers in bacteriorhodopsin revealed by quantum molecular dynamics method based on molecular movies
Presentation: September 16, 13:55-4:17
Our group member gave 3 oral presentations at Online Symposium of Japan Society for Molecular Science.
Dr. Fujinami gave a lecture at Live Streaming Seminar of Technical Information Institute Co. Ltd.
A Machine Learning research proposed by Dr. Fujinami was adopted as Grant-in-Aid for Research Activity Start-up (KAKENHI)
Prof. Klaus Rudenberg, living legend of quantum chemistry, celebrated his 100th birthday
(at Iowa 12 years ago (November 4, 2008))
Co-authored paper “Ce(111) Surface Modification” with Prof. Yasushi Sekine’s Lab. (Waseda University) was highlighted as top materials, surfaces, and interfaces papers in JCP
*according to the 2019 Journal Citation Report by Clarivate Analytics (owner of Web of Science)
“Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion”
K. Murakami, S. Ogo, A. Ishikawa, Y. Takeno, T. Higo, H. Tsuneki, H. Nakai, Y. Sekine, J. Chem. Phys., 152, 014707-1-7 (2020).
Hiroki Uratani (D2) received the Poster Award at the ISTCP-X Conference.
Poster: P1-48
Author: Hiroki Uratani
Title: Divide-and-conquer DFTB-MD simulations of polaron formation process in a lead halide perovskite material
A paper on “Solvent selection by machine learning” was published in BCSJ in collaboration with Prof. Junichiro Yamaguchi’s laboratory (Waseda University).
“Solvent selection scheme using machine learning based on physi-cochemical description of solvent molecules: Application to cyclic organometallic reaction”
M. Fujinami, H. Maekawara, R. Isshiki, J. Seino, J. Yamaguchi, H. Nakai, Bull. Chem. Soc. Jpn., 93, 841-845 (2020).