[26L-pm] Quantum chemical calculation, molecular mechanics, molecular dynamics

Sat. Mar 26, 2022 3:42 PM - 4:54 PM [Room L] Conference Room 231 (Bldg. 2: 3F)

Chair: Shuichi Fukuyoshi

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3:42 PM - 3:54 PM

[26L-pm12S] Molecular dynamics simulations of single-strand protein-ligand complexes obtained by computational docking

○Saki Makino¹, Tomoki Nakayoshi^1,2, Koichi Kato^1,3, Eiji Kurimoto¹, Akifumi Oda^1,4 (1. Fac. Pharm., Meijo Univ., 2. Grad. Sch. Inf. Sci., Hiroshima City Univ., 3. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 4. Inst. Protein Res., Osaka Univ.)

3:54 PM - 4:06 PM

[26L-pm13S] Simulation of complex structure obtained by multi-chain protein-ligand docking

○Yuna Moritsuki¹, Tomoki Nakayoshi^1,2, Koichi Kato^1,3, Eiji Kurimoto¹, Akifumi Oda^1,4 (1. Fac. Pharm., Meijo Univ., 2. Grad. Sch. Inf. Sci., Hiroshima City Univ., 3. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 4. Inst. Protein Res., Osaka Univ.)

4:06 PM - 4:18 PM

[26L-pm14S] Molecular dynamics simulation of amyloidal β D-Asp residues

○Kenju Inaoka¹, Asaki Nakayoshi^1,2, Koichi Kato^1,3, Eiji Kurimoto¹, Akifumi Oda^1,4 (1. Fac.Pharm.,Meijo Univ., 2. Grad.Sch.Inf.Sci.,Hiroshima City Univ., 3. Fac.Pharm.Sci.,Shonan Univ.Med.Sci, 4. Inst.Protein Res.,Osaka Univ.)

4:18 PM - 4:30 PM

[26L-pm15S] Computational evaluation of changes in three-dimensional structures of cytochrome P450 2C9 caused by genetic polymorphism using molecular dynamics simulations

○Yuriko Takeshita¹, Tomoki Nakayoshi^1,2, Koichi Kato^1,3, Masahiro Hiratsuka⁴, Eiji Kurimoto¹, Akifumi Oda^1,5 (1. Fac. Pharm., Meijo Univ., 2. Grad. Sch. Inf. Sci., Hiroshima City Univ., 3. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 4. Grad. Sch. Pharm., Tohoku Univ., 5. Inst. Protein Res., Osaka Univ.)

4:30 PM - 4:42 PM

[26L-pm16S] Molecular dynamics simulations of wild-type and mutantcytochrome P450 2C19

○Natsuki Ito¹, Tomoki Nakayoshi^1,2, Koichi Kato^1,3, Masahiro Hiratsuka⁴, Eiji Kurimoto¹, Akifumi Oda^1,5 (1. Fac. Pharm., Meijo Univ., 2. Grad. Sch. Inf. Sci., Hiroshima City Univ., 3. Fac. Pharm. Sci., Shonan Univ. Med. Sci., 4. Grad. Sch. Pharm., Tohoku Univ., 5. Inst. Protein Res., Osaka Univ.)

4:42 PM - 4:54 PM

[26L-pm17] Molecular dynamic simulation of SARS-CoV-2 S protein mutations with fluctuations

○Yoshio Nakano¹, Yosuke Kondo¹, Yuta Uchida¹, Kohji Noguchi¹, Satoru Miyazaki¹ (1. Fac. Pharm. Sci., Tokyo Univ. Sci.)

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