Daily Program

Room 102

Time

Code

10:00-10:30

KD 2-1

Conformational Dynamics and Association/Dissociation Processes of Biological Macromolecules Investigated by Advanced Molecular Simulation

Akio Kitao, Tokyo Institute of Technology

10:30-10:50

ID 2-1

An Efficient Screening, an Accurate Evaluation, and a Simple Prediction of Protein Complex Structures

Kazuhiro Takemura, National Tsing Hua University

10:50-11:10

ID 2-2

From the Single-Chain Behavior to Phase Behavior of Intrinsically Disordered Proteins

Xiangze Zeng, Hong Kong Baptist University

11:10-11:30

ID 2-3

Molecular Simulation of Functional Motions in Biomolecular Machines

Kei-ichi Okazaki, Institute for Molecular Science

11:30-11:45

OD 2-1

Bridging Atomic Details and Overall Kinetics: A Multiscale Computational Approach to Understand Peptide Self-Assembly

Wei Han, Hong Kong Baptist University

12:00-13:00

Lunch

10:00-12:00

Room 103

Time

Code

10:00-10:30

KD 3-1

A New Dynamic Monte Carlo Method that can Generate Molecular Trajectories Statistically Satisfying Diffusion Equation with Position-Dependent Diffusion Coefficient and Potential

Susumu Okazaki, The University of Tokyo

10:30-10:50

ID 3-1

Brownian Chain Molecular Dynamics: A Semiclassical Path Integral Approach

Motoyuki Shiga, Japan Atomic Energy Agency

10:50-11:10

ID 3-2

A Molecular Theory of Crystal Nucleation from Dilute Phases

Sudeep Punnathanam, Indian Institute of Science

11:10-11:30

ID 3-3

Topological Family Effect and Classification of Chiral Carbon Nanotubes via Natural Helical Symmetry

Yu-Tzu Elise Li, National Taiwan Normal University

11:30-11:45

OD 3-1

Temperature Dependence of Energy Barrier in Kinetic Monte-Carlo Simulation using the Jarzynski Equality

Atsushi M. Ito, National Institute for Fusion Science

11:45-12:00

OD 3-2

Developing a Model to Theoretically Assess the Turnover Frequency in the Light of Collision Theory

Himangshu Pratim Bhattacharyya, Indian Institute of Technology Guwahati

12:00-13:00

Lunch

Room 101

Time

Code

13:00-13:20

IE 1-1

Development and Applications of Reactive Force Fields of Carbon and Alloy

Yi Liu, Shanghai University

13:20-13:40

IE 1-2

Effects of Electron-Phonon Interactions on the Electrical and Optical Properties of Semiconductors

Youngho Kang, Incheon National University

13:40-14:00

IE 1-3

A Computational Approach for Predicting Dynamics and Structure of Organic Crystals

Go Watanabe, Kitasato University

14:00-14:20

IE 1-4

Computational Design of Organic Materials in Optoelectronic Applications

Kun-Han Lin, National Tsing Hua University

14:20-14:35

OE 1-1

Modeling the Charge and Exciton Transports in Organic Semiconductors

Wei-Tao Peng, Academia Sinica

14:35-14:50

OE 1-2

Investigating Colossal Barocaloric Effect in Closo-type Hydrides using Molecular Dynamics Simulation

Kartik Sau, Tohoku University

15:00-15:30

Coffee Break

Room 102

Time

Code

13:00-13:30

KE 2-1

Early Stage Photodynamics of Photoactive Yellow Protein Simulated with the Interpolated Mechanics / Molecular Mechanics (IM/MM) Method

Young Min Rhee, Korea Advanced Institute of Science and Technology (KAIST)

13:30-13:50

IE 2-1

Investigating Stability and Dynamics of Orexin 2 Receptor using Relaxation Mode Analysis and 3D-RISM Theory

Ayori Mitsutake, Meiji University

13:50-14:10

IE 2-2

Enhanced Sampling using Machine Learning

Bernd Ensing, University of Amsterdam

14:10-14:30

IE 2-3

Probing the Weak Interactions and Proton Transfer in Nanoscale Constraints

Hsiao-Ching Yang, Fu Jen Catholic University

14:30-14:50

IE 2-4

Morphing Method Using the Trajectories of Molecular Dynamics Simulations and Deep Neural Network and the Applications

Naoyuki Miyashita, KINDAI University

15:00-15:30

Coffee Break

Room 103

Time

Code

13:00-13:20

IE 3-1

DFT-CES: Eyes to See the Unseen, Buried Electric Double Layer

Hyungjun Kim, Korea Advanced Institute of Science and Technology (KAIST)

13:20-13:40

IE 3-2

Atomistic Study on the Origins of the Anisotropic Lithiation Behaviors of the Silicon Anode Using the Reactive Force Field Based Molecular Dynamics Simulations

Chin-Lung Kuo, National Taiwan University

13:40-14:00

IE 3-3

Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li–P–S Superionic Conductors

Byungju Lee, Korea Institute of Science and Technology (KIST)

14:00-14:20

IE 3-4

Mechanistic Insight on Stability of Concentrated Electrolytes Near Lithium Metal Surface: Mechanism of Solid-Electrolyte Interphase (SEI) Formation

Hemant Kumar Kashyap, Indian Institute of Technology Delhi

14:20-14:40

IE 3-5

Structure-capacitance Relationships for Nanostructured Carbon / Ionic Liquid Interfaces

Yi-Jung Tu, National Chi Nan University

14:40-14:55

OE 3-1

First-Principles Methods for Halide Solid Electrolytes

Chi-Hsuan Lee, Academia Sinica

15:00-15:30

Coffee Break

Room 101

Time

Code

15:30-16:00

KF 1-1

Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes using Machine Learning Potentials

Balasubramanian Sundaram, Jawaharlal Nehru Centre for Advanced Scientific Research

16:00-16:20

IF 1-1

Explaining of Reaction Coordinates in Complex Molecular Systems Using Deep Learning and XAI: Application to Alanine Dipeptide Isomerization

Kang Kim, Osaka University

16:20-16:40

IF 1-2

What do Deep Neural Networks Find in Disordered Structures of Glasses?

Takeshi Kawasaki, Nagoya University

16:40-17:00

IF 1-3

Three Different Approaches to Extend Graph-Based Machine Learning  for Molecular Property Prediction

Hyun Woo Kim, Gwangju Institute of Science and Technology

17:00-17:20

Break

Room 102

Time

Code

15:30-16:00

KF 2-1

Molecular Simulation Studies on Soft Matter

Bong June Sung, Sogang University

16:00-16:20

IF 2-1

Structure-Property Relationships on the Electrical Energy Loss of Polyimides through Molecular Simulation

Tzu-Jen Lin, National Taiwan University of Science and Technology

16:20-16:40

IF 2-2

All-atom Molecular Dynamics Study of Fracture of Glassy Polymers

Kazushi Fujimoto, Kansai University

16:40-17:00

IF 2-3

Rational Design of Amyloid Aggregation Inhibitors

Jeong-Mo Choi, Pusan National University

17:00-17:20

Break

Room 103

Time

Code

15:30-15:50

IF 3-1

Evolution Equations for the Short-Range Order Parameter: Application to Problems in Catalysis, Adsorption and Alloy Materials

Abhijit Chatterjee, Indian Institute of Technology Bombay

15:50-16:10

IF 3-2

Important Role of CO₂ in C-N and C-C Bond Formation via Copper-Catalyzed Electrochemical Reduction

Mu-Jeng Cheng, National Cheng Kung University

16:10-16:30

IF 3-3

A Computational Study of Phosphinous Acid-based Palladium Precatalysts in Hirao Cross-Coupling Reaction

Wei-Chih Chen, Providence University

16:30-16:45

OF 3-1

Argentophilic Interactions, High Flexibility and Dynamic Properties of Pyrrole Cages Encapsulating Silver(I) Clusters

Bartosz Trzaskowski, University of Warsaw

17:00-17:20

Break