Academic Program [Oral A]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral A

[K202-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 25, 2023 9:00 AM - 11:40 AM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Suyong Re, Takuya Taniguchi

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9:40 AM - 9:50 AM

[K202-4am-01] Theoretical study on the formation of acetamide in the cold halo region of Sagittarius B2(N)

^○Ariungoo Adilbayar¹, Shoji Kudo¹, Hidenori Matsuzawa¹ (1. Chiba Institute of Technology)

[Lang.] English

9:50 AM - 10:00 AM

[K202-4am-02] Quantum computing of heteroatom-containing conjugated systems with error mitigation methods

^○Ryuhei Yoshida¹, Erik Lötstedt¹, Kaoru Yamanouchi¹ (1. Department of Chemistry, School of Science, The University of Tokyo)

[Lang.] English

10:00 AM - 10:10 AM

[K202-4am-03] Construction and Improvement of Capacity Prediction Models for Organic Anode Active Materials of Lithium Ion Battery

^○Haruka Tobita¹, Yuki Namiuchi², Hiroaki Imai¹, Koki Obinata³, Masato Okada³, Yasuhiko Igarashi², Yuya Oaki¹ (1. Keio University, 2. University of Tsukuba, 3. The Univ. of Tokyo)

[Lang.] Japanese

10:10 AM - 10:20 AM

[K202-4am-04] Molecular screening of solid-solid phase transition by machine learning using molecular descriptor

^○Takuya Taniguchi¹, Daisuke Takagi², Kazuki Ishizaki², Toru Asahi² (1. Center for Data Science, Waseda University, 2. Graduate School of Advance Science and Engineering, Waseda University)

[Lang.] Japanese

10:20 AM - 10:30 AM

[K202-4am-05] Development of automatic prediction method for molecular structure based on spectral data

^○Takumi Kumagai¹, Yuya Nakajima², Junji Seino^1,2 (1. Waseda Univ. of Advanced Science and Engineering, 2. Waseda Research Institute for Science and Engineering)

[Lang.] Japanese

Break (10:30 AM - 10:40 AM)

10:40 AM - 10:50 AM

[K202-4am-06] Classification of atoms considering surrounding environment by machine learning and its analysis

^○Takuto Ohmura¹, Yuya Nakajima², Junji Seino^1,2 (1. Waseda Univ. of Advanced Science and Engineering, 2. Waseda Research Institute for Science and Engineering)

[Lang.] Japanese

10:50 AM - 11:00 AM

[K202-4am-07] Reliability evaluation of variable selection using Bayesian inference in a small number of chemical experimental data for nanosheet yield prediction

^○Yuki Namiuchi¹, Yuka Kitamura², Koki Obinata³, Yuya Oaki², Masato Okada ³, Yasuhiko Igarashi¹ (1. Th Univ. of Tsukuba, 2. The Univ. of Keio, 3. The Univ. of Tokyo)

[Lang.] Japanese

11:00 AM - 11:10 AM

[K202-4am-08] Dynamic recognition of the phosphopeptide by SH2 domain

^○Suyong Re¹, Kenji Mizuguchi^1,2 (1. National Institutes of Biomedical Innovation, Health and Nutrition, 2. Institute for Protein Research, Osaka University)

[Lang.] Japanese

11:10 AM - 11:20 AM

[K202-4am-09] Analysis and determination of rate coefficients of elementary reactions in the growth mechanism of silicon crystals

^○Mana Ishizuka¹, Katsunori Yamaguchi¹, Nilson Kunioshi¹ (1. Waseda University)

[Lang.] Japanese

11:20 AM - 11:30 AM

[K202-4am-10] Molecular dynamics simulation analysis of interactions between taste receptor protein and ligands

^○Kie Araki¹, Koji Ando¹ (1. Tokyo Woman’s Christian University)

[Lang.] Japanese

Session information

[K202-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-4am-01] Theoretical study on the formation of acetamide in the cold halo region of Sagittarius B2(N)

[K202-4am-02] Quantum computing of heteroatom-containing conjugated systems with error mitigation methods

[K202-4am-03] Construction and Improvement of Capacity Prediction Models for Organic Anode Active Materials of Lithium Ion Battery

[K202-4am-04] Molecular screening of solid-solid phase transition by machine learning using molecular descriptor

[K202-4am-05] Development of automatic prediction method for molecular structure based on spectral data

[K202-4am-06] Classification of atoms considering surrounding environment by machine learning and its analysis

[K202-4am-07] Reliability evaluation of variable selection using Bayesian inference in a small number of chemical experimental data for nanosheet yield prediction

[K202-4am-08] Dynamic recognition of the phosphopeptide by SH2 domain

[K202-4am-09] Analysis and determination of rate coefficients of elementary reactions in the growth mechanism of silicon crystals

[K202-4am-10] Molecular dynamics simulation analysis of interactions between taste receptor protein and ligands

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