Session information

Academic Program (AP) [Poster]

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Mon. Mar 23, 2020 3:00 PM - 4:30 PM P (Arena, Morito Memorial Gymnasium [1F])

Presentation time：Odd Poster Number 15:00-15:45 / Even Poster Number 15:45-16:30

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[2PC-161] A Computational approach to the intercalation of naphthal imido derivative into DNA

Poster

○IWAI, Yudai; MATSUI, Toru; OTSUKA, Takao; SUMITA, Masato; IZAWA, Hironori; MORIHASHI, Kenji (Grad. Sch. Pure Appl. Sci., Univ. of Tsukuba)

[2PC-162] An semiempirical improvement of solvent model by machine learning

Poster

○TOSAKA, Kana; OSAKI, Yamato; MATSUI, Toru; MORIHASHI, Kenji (Sch. Sci. Eng., Univ. of Tsukuba)

[2PC-163] Development of machine-learned electron correlation model based on frozen core approximation

Poster

○FUJISAWA, Ryo; IKABATA, Yasuhiro; SEINO, Junji; YOSHIKAWA, Takeshi; NAKAI, Hiromi (Sch. Advanced Sci. Eng., Waseda Univ.; WISE; PRESTO, JST; ESICB, Kyoto Univ.)

[2PC-164] Generation of dataset for Machine learning forcefield for Pt using ANI-1

Poster

○HAYASHI, Akihide; OKUMURA, Mitsutaka (Grad. Sch. Sci., Osaka Univ.)

[2PC-165] Search for crystal structure candidates using the ADDF method with packing rate function

Poster

○OKI, Takuto; KODAYA, Yoshitomo; MIDORO, Yuuki; YAMAKADO, Hideo (Grad. Sch. Sys. Eng., Wakayama Univ.)

[2PC-166] The hierarchy of observable reaction networks associated with observation time-intervals

Poster

○NAGAHATA, Yutaka; TAKETSUGU, Tetsuya; MAEDA, Satoshi; KOMATSUZAKI, Tamiki (WPI-ICReDD, Hokkaido Univ.)

[2PC-167] Molecular Dynamics Simulations of 3α-dihydroxysteroid Dehydrogenase-5α-dihydrotestosterone Complex

Poster

○MITSUIZUMI, Hiroaki; MORI, Seiji (Grad. Sch. Sci. Eng., Ibaraki Univ.)

[2PC-168] Theoretical Study on Molecular Structures and Collision Cross Sections of IgG Fc Region Glycopeptide Ions 1. Effects of Glycosylation, Hydroxyl Group and Charge

Poster

○NAKAMURA, Yoshimi; TAKEUCHI, Takae (Grad. Sch. Human. Sci., Nara Women's Univ.)

[2PC-169] A theoretical study on molecular cluster of citric acid

Poster

TANAKA, Yoshihiro; ○MATSUI, Toru; OTSUKA, Takao; SUMITA, Masato; IZAWA, Hironori; MORIHASHI, Kenji (Div. of Chem., Fac. Pure Appl. Sci., Univ. of Tsukuba)

[2PC-170] Structural and dynamic analysis of CtBP2-NADH complex using molecular dynamics simulation

Poster

○AOYAGI, Tsukasa; MITSUTA, Yuki; YOSHINO, Ryunosuke; SHIGETA, Yasuteru (CCS, Univ. of Tsukuba)

[2PC-171] A Quantum Chemical Study on Double Proton Transfer in Base Pair Model

Poster

UMEZAKI, Keisho; ○ODAI, Kei (Sch. Sci. Eng., Kokushikan Univ.)

[2PC-172] Development and verification of molecular dynamics calculation tool considering chemical reaction

Poster

○YABE, Makoto; MORI, Kazuki; KOYANAGI, Jun (ITOCHU Techno-Solutions Corporation)

[2PC-173] Computational approach to the Grubbs mechanism of synthesis of point-fluorinated cycloalkenes: the structure and the energy for the transition state of the Grubbs reaction

Poster

○HAYASE, Shuichi; NOKAMI, Toshiki; ITOH, Toshiyuki (Grad. Sch. Eng., Tottori Univ.)

[2PC-174] Theoretical study on the formation reaction of cyanoformaldehyde in Sagittarius B2(N) region

Poster

○TANIYAMA, Syusei; MATSUZAWA, Hidenori (Faculty of Eng., Chiba Inst. of Tech.)

[2PC-175] Theoretical study on the formation pathways of benzene and phenylacetylene in Titan’s atmospheric environment

Poster

○MONMA, Tomoya; MATSUZAWA, Hidenori (Faculty of eng., Chiba Inst. of Tech.)

[2PC-176] Mechanism study for carbonylation reactions catalyzed by immobilized Pd catalyst

Poster

○SASAKI, Takehiko (Grad. Sch. Frontier Sci., The Univ. of Tokyo)

[2PC-177] Computational chemical verification of activation of [R3Si-IPr] -Pd catalyst precursor in Suzuki-Miyaura cross-coupling reaction

Poster

○FUJIWARA, Jun; OSAKI, Yamato; VLADIMIR YA., Lee; MATSUI, Toru; MORIHASHI, Kenji (Sch. Sci. Eng., Univ. of Tsukuba)

[2PC-178] Correlation between excited state inter-molecular-proton transfer and pKa of atomatic urea derivatives

Poster

○ONOZAWA, Shu; ONOZAWA, Shu; NISHIMURA, Yoshinobu; MORIHASHI, Kenji (Grad. Sch. Pure Appl. Sci., Univ. of Tsukuba)

[2PC-179] Reactivities of transition metal clusters M2-5 (M = Fe, Co, Ni, and Cu) for non-oxidative coupling of methane: A systematic DFT study

Poster

○ICHINO, Tomoya; MAEDA, Satoshi (Fac. Sci., Hokkaido Univ.)

[2PC-180] Thermal Stabilities and Conformational Behaviors of Isocuanurates and Cyclotrimerization energies of Isocyanates: A Computational Study

Poster

○UCHIMARY, Tadafumi; YAMANE, Shogo; MIZUKADO, Junji; TSUZUKI, Seiji (RISC, AIST; CD-FMat, AIST)

[2PC-181] Prediction of hole mobilities using modified Marcus equation

Poster

○KAWAGUCHI, Yukari; MORIHASHI, Kenji; MATSUI, Toru (Sch. Sci. Eng., Univ. of Tsukuba)

[2PC-182] Theoretical study on effects of hydrated ion on the hydrogen bonds between water and water in the sodium ion-water cluster Na⁺(H₂O)_1-6

Poster

○FURUKAWA, Chisa; IWATA, Suehiro; MATSUZAWA, Hidenori (Faculty of eng., Chiba Inst. of Tech.)

[2PC-183] Theoretical study on effects of hydrated ion on the hydrogen bonds in Li⁺(H₂O)_n(n=1-6) clusters

Poster

○FURUKAWA, Tatsuya; IWATA, Suehiro; MATSUZAWA, Hidenori (Faculty of Eng. Chiba Inst. of Tech.)

[2PC-184] Theoretical study on the electronic states of giant molecules composed of phenelenyl units

Poster

○YONEDA, Kyohei (Dept. of Chem. Eng., NIT, Nara College)

[2PC-185] In silico study on the allosteric role of sodium ion modulate dopamine receptor D₃R

Poster

○YEH, Yu Chen; HSU, Hao-jen (Biochemistry, Tzu Chi Univ.)

[2PC-186] In silico study on the mechanism of Stepholidine in dopamine D1 and D2 Receptor

Poster

○SUN, Yu-ting; HSU, Hao-jen (Biochemistry, Tzu Chi Univ.)

[2PC-187] Affinity comparison of Human Immunodeficiency Virus-1 neutralizing antibodies to glycans on the glycoprotein by quantum chemical calculations

Poster

○UENO-NOTO, Kaori (Coll. Liberal Arts Sci., Kitasato Univ.)

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