Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Tue. Mar 20, 2018 9:00 AM - 12:10 PM E2 (1012, Bldg. 10)

1E2-01～1E2-04　MATUBAYASI, Nobuyuki
1E2-07～1E2-12　SUGIMOTO, Manabu
1E2-14　TORII, Hajime
1E2-17　MATUBAYASI, Nobuyuki

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9:00 AM - 9:10 AM

[1E2-01] Analysis of Protonated Water Clusters using Variational Path Integral Molecular Dynamics Method

01.Oral A

○SUGISAWA, Hiroki; IDA, Tomonori; MIURA, Shinichi (Grad. Sch. Nat. Sci. Technol., Kanazawa Univ.)

PC Setting Time : 08:50 - 09:00

9:10 AM - 9:30 AM

[1E2-02] The Application of Particle-mesh Ewald Summation and ONIOM Scheme to Path-integral Molecular Dynamics

02.Oral B

○KOBAYASHI, Osamu; NANBU, Shinkoh; TACHIKAWA, Masanori (Grad. Sch. Nanobiosci., Yokohama City Univ.)

PC Setting Time : 08:50 - 09:00

9:30 AM - 9:50 AM

[1E2-04] Trimethylamine-N-oxide: its hydration structure and surface activity, viewed by vibrational spectroscopy and molecular dynamics simulations

02.Oral B

○OHTO, Tatsuhiko (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 08:50 - 09:00

10:00 AM - 10:20 AM

[1E2-07] In silico examination of non-bonding interactions in proteins

02.Oral B

○TABOROSI, Attila; YAMAGUCHI, Takahide; KOHZUMA, Takamitsu (Institute of Quantum Beam Science)

PC Setting Time : 09:50 - 10:00

10:20 AM - 10:40 AM

[1E2-09] REMD-based flexible docking

02.Oral B

○RE, Suyong; OSHIMA, Hiraku; KAMIYA, Motoshi; SUGITA, Yuji (RIKEN QBiC)

PC Setting Time : 09:50 - 10:00

10:40 AM - 10:50 AM

[1E2-11] Free energy analysis of β-sheet aggregation by MD simulation

01.Oral A

○MASUTANI, Keiichi; YAMAMORI, Yu; KIM, Kang; MATUBAYASI, Nobuyuki (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 09:50 - 10:00

10:50 AM - 11:00 AM

[1E2-12] Analysis of the Intermolecular Charge Fluxes Induced by Translations and Rotations of Peptides in Aqueous Solutions and the Terahertz Spectral Intensity Generation

01.Oral A

○TORII, Hajime (Fac. Edu., Shizuoka Univ.)

PC Setting Time : 09:50 - 10:00

11:10 AM - 11:40 AM

[1E2-14] Developments of Molecular Crowding and Cascade-Type Massive Parallel Simulation Methods for Biological Functions of Proteins

07.CSJ Award for Young Chemists

○HARADA, Ryuhei (CCS, Univ. of Tsukuba)

PC Setting Time : 11:00 - 11:10

11:40 AM - 12:10 PM

[1E2-17] Development of Hybrid Method between Statistical and Quantum Mechanics to Understand Chemistries in Solution at Atomic Level

07.CSJ Award for Young Chemists

○YOKOGAWA, Daisuke (WPI-ITbM, Nagoya Univ.)

PC Setting Time : 11:00 - 11:10

Session information

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

01.Oral A

02.Oral B

02.Oral B

02.Oral B

02.Oral B

01.Oral A

01.Oral A

07.CSJ Award for Young Chemists

07.CSJ Award for Young Chemists