Daily Program

10:00-12:00

Room 102

Time

Code

10:00-10:30

KA 2-1

Simulating Endosomal Escape of Lipid Nanoparticles

Wataru Shinoda, Okayama University

10:30-11:00

KA 2-2

Vesicle Morphology Changes, Through Active Membrane Recycling

Sunil Kumar, Indian Institute of Technology Madras

11:00-11:20

IA 2-1

Thermodynamic Parameters from Molecular Simulations: Insights into Lipid Nanodiscs and Sugar Glass

Daniel Harries, The Hebrew University of Jerusalem

11:20-11:40

IA 2-2

Modulating the Phase Behaviors of Biomimetic Catanionic Bilayers

Chi-Cheng Chiu, National Cheng Kung University

11:40-12:00

IA 2-3

Controlling Biological Membranes for Materials Applications

Chang Yun Son, Pohang University of Science and Technology (POSTECH)

12:00-13:00

Lunch

Room 103

Time

Code

10:00-10:30

KA 3-1

Two-dimensional Vibrational Spectroscopy of Aqueous Solutions and Interfaces using a Combination of Simulations, Quantum Calculations and Machine Learning Methods

Amalendu Chandra, Indian Institute of Technology Kanpur

10:30-10:50

IA 3-1

CAM-B3LYP Delivers Substantial Improvements to DFT and G₀W₀ Predictions of Bandgap and Spectroscopic Properties of Materials Compared to PBE, SCAN, HSE06, and PBE0

Jeffrey Reimers, Shanghai University 

10:50-11:10

IA 3-2

Investigate the Optical and Electronic of Organic NIR-II Fluorophores Dyes by the GW-BSE and TDDFT Approaches

Nguyet N. T. Pham, University of Science, Vietnam National University Ho Chi Minh city

11:10-11:25

OA 3-1

Non-linear X-ray Adsorption Spectroscopy as a Probe of Buried and Functional Electrochemical Interfaces

Tod A Pascal, University of California, San Diego

11:25-11:40

OA 3-2

Anharmonic Vibrational Analysis on the Near-Infrared Region of H₃O⁺-X_n (X = Ar, N₂, and CO, n = 1-3)

Qian-Rui Huang, Academia Sinica

11:40-11:55

OA 3-3

Optoelectronic and Charge Transfer Properties of Sumanene and its Heteroaromatic Analogues: A DFT Approach

Chetti Prabhakar, National Institute of Technology Kurukshetra

12:00-13:00

Lunch

Room 101

Time

Code

13:00-13:30

KB 1-1

Machine Learning for Fast Evaluation of Electron-Transfer Coupling

Chao-Ping Hsu, Academia Sinica

13:30-13:50

IB 1-1

Structural Dynamics of Neighboring Water Molecules of N‐Isopropylacrylamide Pentamer

Gil C. Claudio, University of the Philippines Diliman

13:50-14:10

IB 1-2

Exploring Optimal Water Splitting Bifunctional Alloy Catalyst by Pareto Active Learning

YongJoo Kim, Kookmin University

14:10-14:30

IB 1-3

Accelerated Neural Network Training through Dimensionality Reduction for High Throughput Screening of Quantum Materials

Saswata Bhattacharya, Indian Institute of Technology Delhi

14:30-14:45

OB 1-1

Solvent Effects on N-Heterocyclic Carbene Formation in Ionic Liquids: A Reactive Molecular Dynamics Study

John Paul Stoppelman, Georgia Institute of Technology

14:45-15:00

OB 1-2

A Neural Network Accelerated Search Scheme to Understand the Reactions of Di-saccharides

Pei-Kang Tsou, Academia Sinica

15:00-15:30

Coffee Break

13:00-15:00

Room 102

Time

Code

13:00-13:30

KB 2-1

Systemic Feedback to Drug a Dancing Target on its Multiple Sites

Lee-Wei Yang, National Tsing Hua University

13:30-13:50

IB 2-1

Extensive Sampling of Protein-Inhibitor Binding Landscapes using Molecular Dynamics Simulations

Ai Shinobu, Osaka University

13:50-14:10

IB 2-2

Combining Molecular Dynamics Simulation and Machine Learning Based Analysis Methods, an Example of Monomer-Dimer Structures of SARS-Cov-2 Mpro Viral Protein

Toan T. Nguyen, University of Science, Vietnam National University

14:10-14:30

IB 2-3

Molecular Dynamics Simulations of the Mechanism of Controlled Drug Release from Photoswitchable azo-PC Lipid Vesicles

Steven Nielsen, The University of Texas at Dallas

14:30-14:45

OB 2-1

Molecular Modeling of Cannabis Compounds Blocking the Binding Between SARS-CoV-2 Spike Protein and Human Angiotensin-Converting Enzyme 2 Receptor

Napat Kongtaworn, Chulalongkorn University

14:45-15:00

OB 2-2

The Crucial Role of the F-F’ Loop in Inhibition of Cytochrome P450 3A: an in Silico Investigation

Wan Wei, Agency for Science, Technology and Research (A*STAR)

15:00-15:30

Coffee Break

Room 103

Time

Code

13:00-13:20

IB 3-1

Initial Events in Photochemical CO₂ Reduction Reaction on 2D Transition Metal Dichalcogenides

Michitoshi Hayashi, National Taiwan University

13:20-13:40

IB 3-2

Combined Density Functional Theory Calculation and Non-equilibrium Green's Function Approach to Predict the Sensitivity of Nitrogen-containing Gases over PtTe_nS_2-n Monolayers (n =0 - 2)

Chen-Hao Yeh, Feng Chia University

13:40-13:55

OB 3-1

Layer Distribution Study in 2D Perovskite Material using Machine Learning Enabled SNAP Potential and Hybrid Monte Carlo Method

Svetozar Najman, Academia Sinica

13:55-14:10

OB 3-2

Description of Medium-Range Order in Amorphous Gese by Machine-Learned Potentials: Descriptor Versus Graph

Minseok Moon, Seoul National University

14:10-14:25

OB 3-3

Excited-State Proton Transfer Reaction Catalyzed by Long-Range Hydrogen-Bond Relay

Kuan-Hsuan Su, Fu Jen Catholic University

15:00-15:30

Coffee Break

Room 102

Time

Code

15:30-16:00

KC 2-1

Computer Simulation Methods for Long-Time and Large-Scale Biomolecular Transport

Ioan Andricioaei, University of California Irvine

16:00-16:20

IC 2-1

Elucidating Protein-Ligand Binding Kinetics Based on Bimolecular Reaction Theory

Kento Kasahara, Osaka University

16:20-16:40

IC 2-2

Biophysical Interpretation of Protein Engineering and Evolution by Molecular Modelling and Network Topology

Thana Sutthibutpong, King Mongkut's University of Technology Thonburi

16:40-17:00

IC 2-3

Integrative Modeling of Biomolecular Dynamics from Molecular Dynamics Simulations and Single-Molecule Experiments

Yasuhiro Matsunaga, Saitama University

17:00-17:20

IC 2-4

Impact of Proline Residues on the Oligomerization of Prion-like Polypeptides and their Effect on Amyloid Disruption

Min-Yeh Tsai, National Chung Cheng University

17:30-17:40

Break

Room 103

Time

Code

15:30-15:50

IC 3-1

New Methodology Combining Large-Scale Molecular Dynamics and Dynamic Monte Carlo Simulations to Study Gas Transport in Heterogeneous Media

Tetsuro Nagai, Fukuoka University

15:50-16:10

IC 3-2

Benchmarking First-Principles Approaches for the Band Gap Prediction of Porous Materials

Jung-Hoon Lee, Korea Institute of Science and Technology (KIST)

16:10-16:30

IC 3-3

Computational Study on the MOF/6FDA-DAM Interface in Mixed Matrix Membranes

Bor Kae Chang, National Central University

16:30-16:45

OC 3-1

Machine Learning and Large-scale Molecular Simulations for Exploration of Metal-organic Frameworks in CO₂/CO Separation Application

I-Ting Sung, National Taiwan University

17:30-17:40

Break