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  • ICMS 2019
  • The 5th International Conference on Molecular Simulation
  • November 3-6, 2019 / Lotte Hotel Jeju, Korea


Important Dates
Abstract Submission
March 1 ~ August 9, 2019
Acceptance Notification
August 30, 2019
Early Registration
~ September 30
Final Program Announcement
October 4, 2019
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Invited Speaker

The list of speakers is not final, and is subject to be changed.

Theory & Methodology

Presenter Affiliation Title Date & Time
Shiang-Tai Lin National Taiwan University Fully Automated Molecular Design for Specialty Chemicals Nov. 4, 10:40~11:00
Kenta Hongo JAIST Data-driven approach to molecular design Nov. 4, 11:00~11:20
Mathew Halls Schrödinger Inc. The Next Phase of Atomistic Simulation for Materials Discovery: Extending the Scale, Accuracy and Applicability with Cloud Megaruns, AI and Multiscale Simulations Nov. 4, 11:20~11:40
Jaewoon Jung RIKEN R-CCS Optimal temperature and pressure evaluations for an MD integration with a large time step Nov. 4, 14:30~14:50
Francois Dehez  University of Lorraine Detergent-induced perturbations of membrane protein structures Nov. 4, 14:50~15:10
Juyong Lee Kangwon National University Finding multiple reaction pathways via global optimization of Onsager-Machlup action Nov. 4, 15:10~15:30
Jer-Lai Kuo Academia Sinica Development of Ab Initio Anharmonic Algorithms and Application to Understand Vibrational Coupling in Molecular Systems Nov. 5, 10:40~11:00
Ding Pan Hong Kong University of Science and Technology Raman spectroscopy and molecular polarizabilities of aqueous solutions from ambient to high pressures Nov. 5, 11:00~11:20
Mariachiara Pastore CNRS & Université de Lorraine An integrated multilevel approach for equilibrium and non-equilibrium solvent dynamics effects on the optical properties of a Ru(II)-polypyridine dye sensitizer Nov. 5, 11:20~11:40
KANG KIM Osaka University Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions Nov. 5, 16:10~16:30
Ming-Kang Tsai National Taiwan Normal University A Multiscale Mapping Exercise: Reparametrizing the Simple Molecular Models by the Nonlinear Adaptive Force Matching Approach Nov. 5, 16:30~16:50
Dingyi Pan Zhejiang University Dissipative Particle Dynamics Modeling of Thixotropic Fluids and its Applications Nov. 5, 17:30~17:50
Tod Pascal University of California San Diego Insights into the Reversed interfacial fractionation of carbonate and bicarbonate from X-ray photoemission spectroscopy Nov. 6, 11:10~11:30
Hyung-Kyu Lim Kangwon National University A New Grid-based Multi-Scale Simulation Framework and its Applications Nov. 6, 11:30~11:50

Big data & Machine learning

Presenter Affiliation Title Date & Time
Olexandr Isayev Carnegie Mellon University Neural networks learning quantum chemistry Nov. 4, 11:10~11:30
Takuji Oda Seoul Natinoal University Development of a Gaussian Approximation Potential for Radiation Damage Simulations in Tungsten Nov. 4, 11:30~11:50
Johannes Hachmann University at Buffalo, The State University of New York Making Machine Learning Work in Chemistry Nov. 4, 14:00~14:20
Yongjin Lee ShanghaiTech University Computational Development of the most diverse carbon schwarzites library utilizing big-data analysis Nov. 4, 14:20~14:40
Satoshi Watanabe The University of Tokyo Neural Network Interatomic Potentials to Study Atom Dynamics in Solids Nov. 5, 11:10~11:30
Seungwu Han Seoul National University Atomic Energy Mapping of Neural-network Potential Nov. 5, 11:30~11:50
In-Ho Lee KRISS Ab initio materials design using conformational space annealing Nov. 5, 15:40~16:00
Jianfeng Pei Peking University Automatic Retrosynthetic Pathway Planning Using Template-Free Models Nov. 5, 16:00~16:20
Zachary Ulissi Carnegie Mellon University Enabling Data Science Methods for Catalyst Design and Discovery Nov. 5, 17:30~17:50
Dario Rocca University of Lorraine Bridging molecular dynamics and correlated wave-function methods with machine-learning Nov. 6, 10:40~11:00
Yasuhiro Ikabata Waseda University Machine-Learned Correlation Model for Accurate and Efficient Computation of Correlation Energy Nov. 6, 11:00~11:20
Joo-Hyoung Lee Gwangju Institute of Science and Technology Massive screening for cathode active materials using deep neural network Nov. 6, 13:30~13:50
Seung-Cheol Lee Korea Institute of Science and Technology Development of Simulation Platform and Tools for Materials Science Nov. 6, 14:50~15:10

Soft matter

Presenter Affiliation Title Date & Time
Wei Han Peking University Shenzhen Graduate School Multiscale Simulations of Peptide Assembly in Biology and Material Science Nov. 4, 11:10~11:30
Jaeup Kim UNIST Single chain in mean field simulation of semiflexible polymers Nov. 4, 11:30~11:50
Kazushi Fujimoto Nagoya University All-atom Molecular Dynamics Study of Impact Fracture of Glassy Polymer Nov. 4, 14:00~14:20
Seyed Habibollah Ebrahimnazhad rahbari Korea Institute for Advanced Study Fluctuations in particulate matter Nov. 4, 14:20~14:40
Santosh Mogurampelly Indian Institute of Technology Jodhpur Modeling Advanced Strategic Materials Nov. 5, 11:10~11:30
Jun Soo Kim Ewha Womans University DNA-based Brownian motor for directional nanoparticle delivery – computational design Nov. 5, 11:30~11:50
YongSeok Jho GyeongSang National University Fragile to Strong Hydration Shell Transition of Divalent Ionic Pairs Nov. 5, 15:40~16:00
Govardhan Reddy Patluri Indian Institute of Sciene Protein Collapse and Folding Nov. 5, 17:00~17:20
Su-Mi Hur Chonnam National University Simulation Studies on the Self- Assembly of Polymeric Systems Nov. 5, 17:20~17:40
Seok Joon Kwon Korea Institute of Science and Technology (KIST) Controlling defects and orientational order of self-assembled block-copolymer thin film Nov. 6, 10:40~11:00
Yeng-Long Chen Academia Sinica The presence of air gas affects the rigidity of lipid bilayer membranes. Nov. 6, 13:30~13:50
Ying Lung Steve Tse The Chinese University of Hong Kong Interfaces on molecular scales Nov. 6, 14:50~15:10

Solid & Nanotechnology

Presenter Affiliation Title Date & Time
De-en Jiang University of California Riverside Atomically Precise Metal Nanoclusters for Electrocataysis Nov. 4, 11:10~11:30
Sang Kyu Kwak UNIST Non-equilibrium Molecular Dynamics Study on Ag Nanocrystallization in Polyol Solution Nov. 4, 11:30~11:50
Seunghwa Ryu Korea Advanced Institute of Science and Technology Systematic investigation of the deformation mechanisms of a γ-TiAl single crystal Nov. 4, 14:00~14:20
Masae Takahashi Tohoku University Theoretical design of flat silicene molecules towards flat 2D silicene sheets Nov. 4, 14:20~14:40
Mu-Jeng Cheng National Cheng Kung University Applications of Quantum Mechanics to Study CO2 and N2 Electrochemical Reduction Nov. 5, 11:10~11:30
Jeong Woo Han Pohang University of Science and Technology Computational Design of Ni-based Alloy Electrode with High Performance and Sulfur-tolerance for Solid Oxide Electrochemical Cells Nov. 5, 11:30~11:50
Peter Broqvist Uppsala University Size dependent oxygen chemistry of CeO2 nanoparticles Nov. 5, 15:40~16:00
Byung-Hyun Kim Korea Institute of Energy Research Origin of Performance Degradation in PEMFC: Rearrangement of Ionomers Induced by Carbon Corrosion Nov. 5, 16:00~16:20
Sebastien Lebegue Laboratoire de Physique et Chimie Théoriques A study of the electronic properties of heavy halogen atoms and organometallic chains on copper surfaces using ab initio calculations Nov. 6, 10:40~11:00
Yong-Hoon Kim Korea Advanced Institute of Science and Technology Multi-space constrained-search density functional calculations of currents, local chemical potentials, and forces in molecular junctions Nov. 6, 11:00~11:20

Biological and Bio-inspired Systems

Presenter Affiliation Title Date & Time
Ricky Nellas University of the Philippines Diliman Combating Tropical Diseases through Computer-Aided Drug Design Nov. 4, 11:10~11:30
Hui-Hsu Gavin Tsai National Central University Cation–Phospholipid Bilayers Interactions: Mechanisms of Ca2+-Catalyzed Membrane Fusion Nov. 4, 11:30~11:50
Wataru Shinoda Nagoya University Coarse-Grained Molecular Dynamics Study of Lipid-Protein Complex Nov. 4, 14:00~14:20
Christopher Snow Colorado State University Simulation-Guided Design of Crystals Composed of Protein and DNA Building Blocks Nov. 4, 14:20~14:40
Hyun Woo Kim KRICT Learning through trial and error in developing approximate mixed quantum-classical approaches Nov. 5, 11:10~11:30
Yi Zhao Xiamen University Forward and backward stochastic Schrödinger equations and their applications to carrier quantum dynamics and spectra in materials  Nov. 5, 11:30~11:50
Hyonseok Hwang Kangwon National University Molecular Dynamics Simulation Study of Surfactant Insertion into Ceramide Lipid and Phospholipid Bilayers  Nov. 5, 15:40~16:00
Yi Wang Chinese University of Hong Kong Towards the rational design of voltage-sensitive fluorescent dyes via molecular dynamics and free energy calculations Nov. 5, 17:30~17:50
Yuji Sugita RIKEN Free-Energy Calculations of Protein-Ligand Binding using GENESIS software Nov. 6, 11:10~11:30
Chin-Hui Yu National Tsing Hua University Nucleophilic Methyl Transfer Reactions with S-Adenosyl Methionine in Solutions Nov. 6, 13:30~13:50
Lizhe Zhu The Chinese University of Hong Kong, Shenzhen mTAPS: finding multiple minimum free energy pathways of biomolecular systems via the Travelling-salesman based Automated Path Searching method Nov. 6, 14:50~15:10


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