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32 30 10 16 : : : JSOL HPC HPC : 2018 11 28 2018 11 30 : ( 1F) 305-0046 4 2 10 HP : http://sympo.mol-sim.jp/mssj32/ 1 : 2,3 : : L=25 20 5 : S=15 12 3 : IL= 45 5 : AL= 30 5 : P= : = 1 11 28 9:15-9:55 9:55-10:00 105L 3,4,5 1, 2 1, 1, 1,2 10:00-11:25 A 11:30-12:30 101P-175P() 12:30-13:30 101S 102S 103S 104S TIP4P/2005, SPC/E, TIP5P,,, Red Moon PMMA DS 1, AIP 2, 3, JST CREST 4, ESICB 5 1,2,4, Zizhen Rao 3, Shanghua Xing 3,4, 13:30-14:30 101P-175P() 14:30-14:40 14:40-15:30 I 106IL 15:30-15:40

15:40-16:45 B 107L 108S (130P) 109L,, 1, 2 1, 2, 1 16:45-16:55 16:55-17:55 C 110S 111S 112S (226P) 113S 1, 2 1, 2 A 40 A 42 1, ExCELLS 2, 3 1,2,3, 1,2,3 FDPS R-CCS 1, 2, 3 1, 2, 1, 1, 1, 2, 2, 1,3 MPI 1, 2, 3 1, 2, 3, 3 2 11 29 9:00-9:30 203S (237P) 204S, 1, Comenius Univ. Bratislava 2,Slovak Acad. Sci. 3 1, Tomáš Bučko 2,3 10:30-10:40 10:40-11:25 E 205S (210P) 206S 207S / 1,, ESICB 2 1, 2, 1 Detecting degree of structural order of Langmuir monolayers through molecular simulation analysis of sum frequency generation spectroscopy 1, ES- ICB 2 1,2, 1,2 1, 2, 3 1, 2, 3 12:30-13:30 11:30-12:30 201P-274P() 13:30-14:30 201P-274P() 14:40-15:10 F 9:30-10:30 D 201S 202S (258P),, 208S 209S 1, 2 1, 2 Maxwell + TDDFT + MD,

15:10-16:00 II 307S, 210IL The bionano interface: Insights from molecular simulation, theory and experiment Imperial College LondonNick Quirke 11:35-12:20 I BDR 16:00-16:10 16:10-16:45 16:45-17:25 18:30-20:30 3 11 30 9:00-9:30 308S (266P) 309S 310S (169P) PH 1, 2 1, 2, 2,,, 12:20-13:30 9:30-10:30 G 301S (244P) 302S (255P) 303S 304S, Paul E. Brumy, 1, 2, CD-FMat 3, 4 1,2, 3, 3, 4, 3 I:,,Rajdeep Payal,, II,,, 10:30-10:40 10:40-11:25 H 13:30-14:45 J 311S (272P) 312S (271P) 313S (173P) 314S 315S (219P) DNA FAD JST 1, 2, BDR 3 1,2, 2, 3, 2 1 DC-DFTB-MD 1, 2, ESICB 3 1, 2, 1, 1,2,3 - B (HBV),,,, 305S 306S 1, 2 1, 2, 1, 2 Poly(vinylidene fluoride) (PVDF) ADMAT 1, 2, 3 1,2,3, Tseden Taddese 2, 2 14:45-14:55 14:55-16:10 K 316S (116P) surface term 1, 2 1, 2, 1,2

317S 318S 319S 320S Optimal temperature evaluation in MD with a large time step Jung- Jaewoon,,, Yuri S. Nagornov 1, 2 CHANG YONG LIK 1, 1, 2 16:10-16:15 1 101P 1, 2 1, 1, 2, 2, 2 102P 103P 104P,,,,, 1, 2 1, 2, 2, 2 105P 3,, 106P 107P 108P 109P - - 1, 2,Univ. Nebraska 3 1, 2,X. C. Zeng 3 1, 2, R-CCS 3 1, 1, 2, 3, 1 HMGB1 C (), Wresti L. Anggayasti,, I h 1, 2 1, 2, 2, 2 110P 111P 112P 113P 114P 115P 116P 117P 118P 119P 120P 121P 122P 123P 124P 125P Stokes-Einstein-Debye 1, 2, 3 1, 2, 3 PVDF/, Tseden- Taddese,, 1, 2, 3 1, 1, 2, 3 1, ESICB 2 1, 1,2 Blöchl Force Fitting,, Implementation and Improvement of a regular FMM in MD Simulation Software Modylas 1, 2 ZHU ZHE 1, 2, 1, 1 316S Ab initio NH 4 + - H 2 O, 1, 2 1, 2, 1 Gentlest Ascent Dynamics RIST 1, 2 1, 2 Seeking the High Energy Saddle Points for Argon Cluster by Stochastic Non-empirical Approach University of Tokyo, Department of PhysicsYuri S. Nagornov, Akashi Ryosuke Heterogeneous net-charge MIH,,

126P 127P 128P 129P 130P 131P 132P 133P 134P 135P 136P 137P 138P,, 1, 2,ExCELLS 3 1,2,3, 1,2,3 DC-DFTB-MD 1, 2, ESICB 3 1, 2, 2, 1,2,3 GaN CD-FMat 1, MathAM-OIL 2 1,Anh Khoa Augustin Lu 2, 1,2, 1,2 108S / 1, 2, 3, ESICB 4 1, 2, 3,4, 1 1, 2 1, 2, 1, CD-FMat 1,TherMat 2 1,2, 1,2, 1,2 1, 2 1,Yudha Arman 1, 2 NEMS IV,,,, NEMS V,,, QM/MM 1, 2, CCS 3, 4, 5 1,2, 3, 4, 4, 5, 3, 1 139P 140P 141P 142P 143P 144P 145P 146P 147P 148P 149P 150P /, Density-Functional Tight-Binding Metadynamics Study of Carbonaceous Species Diffusion on (100)- -Al2O3 Surface ES- ICB, Kyoto University 1,WISE, Waseda University 2,Waseda University 3 SAKTI Aditya Wibawa 1, CHOU Chien-Pin 2, NISHIMURA Yoshifumi 2, NAKAI Hiromi 1,2,3 Inter-molecular interaction studies of Li- Battery electrolyte components using variational based energy decomposition analysis Nagoya University 1,National Institute of Advanced Industrial Science and Technology 2,Yokohama National University 3 Oleg Starovoytov 1,Seiji Tsuzuki 2, Kaoru Dokko 3,Masayoshi Watanabe 3, Wataru Shinoda 1 MD simulation on sub-cooled boiling of liquid argon film on platinum nano-structured surface, 1, 2, 3 1, 3, 3, 2 & 1, 2 1,2, 2 PMMA 1, 2 1, 2,Zhiye Tang 2, 2, 2,, 1, 2, 3, 4 2, 1, 3, 4 1, 2 1, 1, 2,,,,,

151P 152P 153P 154P 155P 156P 157P 158P 159P 160P 161P 162P 163P 164P,,,, 1, 2 1, 2, 1 1, AICS 2, 3 1, 2, 1, 1,3 BABH-n, van der Waals,,,,,, 1, 2 1, 2, 1, ABC,, PEG,,, DNA- 1, 2, 3 1, 2, 1, 3, 3, 3, 2, 2 BDR 1, CD-FMat 2, 3, 4 1, 2, 3, 4, 4 1,AIST 2 1, 2, 1, 1 165P 166P 167P 168P 169P 170P 171P 172P 173P 174P 175P 201P 202P 203P,, Amphotericin B 1, 2 1,Sangjae Seo 1, 1, 2, 2, 1 1, 2, 3 1, 2, 2, 3 FHL1 1, 2, 3 1, 1, 1, 1,2, 1, 1, 1, 3 310S pregenome RNA B 1, 2, 3, 4 1, 1, 1, 1, 1, 2, 2, 3, 4, 1 1, 2, 3, 4 1,2, 2,3,4, 2,3,4 pk a,, 313S cyclin D3 CDK4, 1, 2, 3 1, 1,2,3 2 n- 1, 2 1, 2, 1 TIP5P Study on Phase Diagram of Ice using Monatomic Water Model Okayama University, Graduate School of Natural Science and TechnologyHuda Mahfuzh, Masakazu Matsumoto, Hideki Tanaka

204P 205P 206P 207P 208P 209P 210P 211P 212P 213P 214P 215P 216P 217P 218P 1, 2 1, 2, 2, 2, 2, Ar 1, 2, 3 1, 1, 2, 1, 3 PTFE, 1,NIST 2 1,Antonio Faraone 2, 2 CO 2 MD CO 2 1, 2 1, 2, 1, 1 205S 1, 2 1, 2, 1, 1 MD, 1, 2 1, 2 DC-DFTB-MD 1, 2, ES- ICB 3 1, 2, 1,2,3 ph 1,JST- CREST 2, ESICB 3 1, 1,2,3 FMO DPD (FMO-DPD) 1, 2,JSOL 3, 4, 5, CD-FMat 6 1, 6, 1,2, 3, 4, 2,5 1, 2 1, 219P 220P 221P 222P 223P 224P 225P 226P 227P 228P 229P 230P 231P 232P 233P 2 315S CD-FMat 1,MathAM- OIL 2,JST- 3 1,2,3,,,,,, 1,JSOL 2 1, 1, 1, 2, 2, 2, 2, Density-Functional Tight-Binding Parameterization: Accumulated Wisdom and New Directions 1, 2, ESICB 3 1, 1,2,3 112S Tree, GaN/SiON,,,, Uncovering new structures of bilayer GaN and their properties MathAM- OIL 1, CD-FMat 2 Anh Khoa Augustin Lu 1, 2, 1,2, 1,2 1, 2 1, 2 1, ESICB 2,CREST-JST 3 1, 1,2,3 1, 2 1, 2, 2, 2, 2

234P 235P 236P 237P 238P 239P 240P 241P 242P 243P 244P 245P 246P 247P 248P 249P 1, CO2 2 1,2, 1, 1, 2, DSMC,, 203S 1, 2 1,An-Tsung Kuo 2, 2, 1, 1 Li + 1, 2 1, 2, 2, 2, 2 P450,,,,,,,,, Li (SEI) 1,JST-CREST 2, ESICB 3 1, 1, 1,2,3 301S,, 1, 2 1, 2, 1,,,, 1, R-CCS 2, 3, 4 1, 250P 251P 252P 253P 254P 255P 256P 257P 258P 259P 260P 261P 262P 263P 264P 2, 3,4, 1, 2 1, 1, 2,, 1, 2 1, 2, 1, 1, 1, 2, 1 302S,, 1, 2, 3 1, 2, 1, 3, 1 202S Hras-GTP/GDP 1, 2, 3 1, 1, 1, 2, 3, 3,, ATP,,, 56 1, 2 1, 2 1, 2 1, 2, 1

265P 266P 267P 268P 269P 270P 271P 272P 274P 308S 1, 2 1, 2, 2 CCS 1, 2, 3 1, 2, 1, 3,,, 1, 2 1, 1, 1, 2, 1 312S 311S (),,

ALPHABET An-Tsung Kuo 238P Anh Khoa Augustin Lu 129P, 230P Antonio Faraone 208P CHANG YONG LIK 319S CHOU Chien-Pin 141P Huda Mahfuzh 203P JungJaewoon 317S Nick Quirke 210IL Oleg Starovoytov 142P Paul E. Brumy 301S(244P) Rajdeep Payal 303S SAKTI Aditya Wibawa 141P Sangjae Seo 166P Shanghua Xing 104S Tomáš Bučko 204S Tseden Taddese 111P, 306S Wresti L. Anggayasti 108P X. C. Zeng 106P Yudha Arman 135P Yuri S. Nagornov 121P, 318S Zhiye Tang ZHU ZHE Zizhen Rao 146P 115P 104S 241P 267P 234P 257P, 302S(255P) 121P, 318S 236P 201S 209P 107P, 112S(226P) 144P, 147P, 149P, 152P, 153P, 156P, 157P, 160P, 249P, 252P, 256P 147P, 149P 115P, 113S, 132P, 264P, 316S(116P) 240P 123P 107L 102P, 105P, 110P, 112P, 114P, 201P, 206P 170P 146P 114P 134P 131P, 205S(210P) 105L 254P 111S, 171P 242P 151P 150P 132P 168P 232P, 243P 147P 125P 144P 170P 312S(271P) 112S(226P) 152P 262P 207S 166P 238P 314S,170P, 204P 222P, 223P 155P 119P 110P, 112P, 201P, 206P 240P, 262P 223P 111P, 113S, 115P, 132P, 146P, 151P, 161P, 166P, 170P, 172P, 204P, 238P, 254P, 264P, 303S, 304S, 306S, 309S, 314S, 316S(116P) 268P 168P 224P 128P 175P 108P 123P 251P 111S, 127P, 171P 221P, 269P 217P 242P 217P, 223P 128P, 312S(271P) 207S 161P 274P 170P 148P 223P 247P 138P 103S 103P 209P 227P 118P 259P 155P 269P 221P 163P,174P, 260P 153P 109L,211P 154P 211P 205S(210P) 221P 111P, 306S 215P 311S(272P) 137P 207P 162P 102P, 164P, 211P, 245P, 261P 167P 204S 117P 236P 106P, 250P, 228P 248P 256P 256P 305S 317S 149P, 153P, 249P 208S 167P 110P 136P, 137P 233P, 239P 112P, 206P 163P 148P 113S 155P 308S(266P) 319S 308S(266P) 311S(272P) 202P 148P 240P, 262P 233P, 239P 246P 103P, 270P 155P 234P 119P, 319S, 320S 138P, 162P, 267P, 268P, 311S(272P) 305S 146P, 142P, 151P, 161P, 166P, 170P, 172P, 204P, 238P, 303S, 304S, 309S, 314S 138P 107L 228P 158P 134P 145P 138P, 162P, 268P 112P, 206P 225P 131P 107P 150P 310S(169P), 317S 260P 150P 241P 136P, 137P 234P 239P

168P, 260P 233P 235P 118P, 263P 240P, 262P 167P 122P, 257P, 302S(255P) 233P, 239P 104S 105L 257P, 302S(255P) 233P, 239P 238P 235P 168P 120P 117P 101S, 101P, 104P, 109P, 203P 161P 170P 231P 158P, 253P 172P 151P, 303S, 304S 123P 270P 157P 134P 142P, 207S 204P 251P 150P 253P 217P, 257P, 302S(255P) 162P 138P 142P 245P 222P 102S 128P,141P, 214P, 225P, 312S(271P) 140P 170P 162P 129P, 230P 124P 220P 167P 105L 208P 104S, 215P, 232P, 243P 163P, 174P, 260P 109L 136P 112S(226P) 229P 252P 133P 128P, 141P, 214P, 312S(271P) 112S(226P) 165P 223P 201S 107P, 157P 112S(226P), 301S(244P) 250P 112S(226P) 107P, 153P, 249P, 307S 136P, 137P 155P 160P 168P 216P 105P 135P 162P, 267P, 311S(272P) 248P 138P 270P 254P 106IL 101P, 109P 242P 113P 155P 102S, 205P, 241P 217P 257P, 302S(255P) 209P 159P 146P, 151P, 170P, 204P, 254P, 303S, 304S 166P 126P 213P 234P 241P 136P 112S(226P) 108S(130P) 164P, 165P 101P 264P 156P 243P 102P, 105P, 114P, 139P, 164P, 165P, 203S(237P), 207P, 211P, 245P, 248P, 261P, 315S(219P) 175P 150P 101S, 101P, 104P, 109P, 203P 143P, 154P, 212P, 236P, 247P 254P 110S, 135P, 213P, 218P, 231P 138P 163P 102P 107L 251P 118P, 263P 269P 168P, 260P 162P 109L 309S 171P 206P 208S 110S, 218P 246P 201P 268P 202S(258P) 212P 166P 217P 168P, 260P 129P, 163P, 230P 113P, 131P, 206S, 205S(210P), 310S(169P) 150P 261P 144P 101S, 101P, 104P, 109P 270P 112S(226P), 106P, 107P, 108P, 125P, 126P, 217P, 222P, 223P, 224P, 274P, 301S(244P) 254P 139P 209S 127P 208P 170P 104P 162P 305S 145P 209S 248P, 315S(219P) 168P 269P, 221P 305S 103P, 108P, 270P, 274P, 308S(266P) 203S(237P) 246P, 209P 164P 129P, 230P 222P, 223P 254P 115P, 113S, 314S, 316S(116P) 133P 214P 131P 148P 205P 152P 265P 313S(173P) 307S 143P 144P 241P 201S 111P 142P 206S

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