P001 | Midhun Kureekattil Madhu | Phosphorylation-Induced Allosteric Conformational Changes in a β2-adrenergic Receptor - Insights from Molecular Dynamics Simulations | Indian Institute of Science Education and Research Bhopal | 0009 |
P002 | Yoshiki Hida | Analysis of membrane permeability of piracetam by using a variationally enhanced sampling and a free energy reaction route network method | Osaka Metropolitan University | 0013 |
P003 | Takaharu Katsu | Comparison of β turn stabilities of L-Pro-Gly and D-Pro-Gly residues by using replica-exchange molecular dynamics simulations | Osaka Metropolitan University | 0014 |
P004 | Riya Sharma | Cononsolvency in Triblock Copolymers: Insights from Molecular Dynamics Simulations | IIT KANPUR | 0015 |
P005 | Yuki Mitsuta | Predicting the Biomembranes Permeability of Fentanyl and Its Analogues by Free Energy Reaction Route Network | Osaka Metropolitan University | 0033 |
P006 | Teppei Yamada | Development of a secondary structure dependent protein backbone model for SPICA coarse-grained force field | Okayama University | 0045 |
P007 | Yi-Chen Tsai | Integration of Structure-based Network Potentials with a Physics-based CG Model for Protein Folding Studies | National Cheng Kung University | 0050 |
P008 | Donnifer Jr. Vailoces Reyes | In Silico Study and Synthesis Planning of α-Methyl β-Lactam- Chlorocatechol Derivatives as Potential Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) Inhibitors | University of the Philippines Diliman | 0084 |
P009 | James Peter Llego Lim | Investigating the Drug Resistance Mutations of HIV-1 Intasomes via Molecular Dynamics Simulations | University of the Philippines | 0085 |
P010 | Jherome Brylle Woody Aresgado Santos | Molecular Dynamics Simulations on the Inhibitory Potentials of Dolutegravir derivatives Against HIV-1 Integrase | University of the Philippines Diliman | 0087 |
P011 | Yusuke Miyazaki | Coarse-grained molecular dynamics study on lipid nanoparticles | Okayama University | 0089 |
P012 | Fuga Watanabe | The Diffusivity of Intrinsically Disordered Proteins in Multicomponent Condensates | Keio University | 0092 |
P013 | Kenta Shobu | Analysis of initial changes in the pore permeable to cations in channelrhodopsin-2 | Keio University | 0096 |
P014 | Ishioka Ryota | Analysis of dynamic properties of claudin-5 by MD simulation | Keio University | 0101 |
P015 | Yui MATSUSHITA | How Multiple-domain Structures of TDP-43 Affects the Physical Properties of Membraneless Organelles Formed with RNA | Keio University | 0110 |
P016 | Eiji Yamamoto | Mesoscale simulation of protein diffusion and localization in heterogeneous biological membranes | Keio University | 0114 |
P017 | Saba - Ali | Enhancing Solubility and Binding of Oxyresveratrol through Inclusion Complexes with β-Cyclodextrins | Chulalongkorn University | 0131 |
P018 | Noriyuki Yasuda | Enhanced Solubility of 8-Bromobaicalein Through Inclusion Complexation With β-Cyclodextrins | Chulalongkorn University | 0132 |
P019 | Nawanwat Chainuwong Pattaranggoon | Computational model for Lipid Binding Regions in Phospholipase (Ves a 1) From Vespa Venom | Chulalongkorn University | 0133 |
P020 | Lipika - Oopkaew | CISPLATIN-LOADED CALCIUM CITRATE NANOPARTICLES AND THE QUANTUM MECHANICAL OF CISPLATIN-CITRATE COMPLEXES FOR LUNG CANCER TARGETED THERAPY | Chulalongkorn university | 0135 |
P021 | Jia-Xian Yin | Investigation on the Binding Mechanism between CXCR3 and CXCL4L1 | National Yang Ming Chiao Tung University | 0138 |
P022 | Nalinee Kongkaew | Investigating the Binding Pathway of 2-Pralidoxime for Reactivating Organophosphate-Inhibited Human Acetylcholinesterase | Chulalongkorn University | 0139 |
P023 | Shun Sakuraba | Free-energy calculation pipelines for biomolecules | National Institutes for Quantum Science and Technology | 0140 |
P025 | Tuan Minh Do | Free-energy analysis of the effects of ATP on the Aβ(16-22) peptide fibrillation by all-atom molecular dynamics | Osaka University | 0153 |
P027 | Chi Yuan Kao | Integrating RNA Synthesis and Bioluminescence Assay in a Platform to Evaluate Drug Efficacy against Nsp16/10 Complex | National Tsing Hua University | 0200 |
P028 | Christopher Llynard Diasanta Ortiz | Frameshift-promoting PK induces a Rolled and Hyper-rotated 70S Ribosome | National Tsing Hua University | 0201 |
P029 | Ahmed Mohamed Ragab | Accurate and efficient chemical similarity search tool and contact-distribution-matching method jointly identify FDA-approved drugs that modulate SARS-CoV2 -1PRF and suppress its replication | National Tsing Hua University | 0203 |
P030 | Chih-Hui Lin | Using alternative conformations from MD simulations to develop new drugs targeting Omicron SARS-CoV-2 3CL protease by re-assembling chemical fragments of FDA-approved drugs. | National Tsing Hua University | 0204 |
P031 | Zhang Yun Pei | Integrated Approach for Targeted Drug Discovery in Pancreatic Cancer: Combining Molecular Dynamics Simulations, Docking, and Free Energy Perturbation calculations | NTHU | 0205 |
P032 | Yuan-Wei Ma | Integrating Molecular Dynamics Simulations, Fast Screening, and FEP/REST2 for Protein Stability Prediction: A Comprehensive Computational Approach | National Tsing Hua University | 0206 |
P033 | Tong-You Lin | Integrating Protein Sequence, Structure, and Dynamic Features to Enhance Predictive Models for Pathogenicity of Single-Point Mutations | National Tsing-Hua University | 0207 |
P034 | Fan Meng | The relationship between nanostructured bio-inspired materials surfaces and free energy barrier using coarse-grained molecular dynamics | Keio University | 0012 |
P035 | Meng-Chi Hsieh | The Possibility of Linker Rotation Induced CO2RR in MOF-253 Materials: The Comprehensive Discovery by Force Field and DFT Simulation | National Taiwan Normal University | 0066 |
P036 | Chen-Cheng Liao | A Computational Perspective on Carbon-Carbon Bond Formation by Single Cu Atom on Pd(111) Surface for CO Electrochemical Reduction | National Taiwan Normal University | 0093 |
P037 | Vy Thuy Nguyen | Interfacial Architectures Derived by Additives for High Yield Lithium Redox-Mediated Nitrogen Reduction to Ammonia | Chungnam National University | 0123 |
P039 | Batjargal Sainbileg | Spin: an important factor in enhancing Oxygen Evolution Reaction - a case study on 2D Fe-MOF | National Taiwan University | 0194 |
P040 | Hou-Jen Lai | Supported Iridium Clusters on TiO2: A Promising Catalyst for Methane Activation and Low-Temperature Steam Reforming of Methane | National Taiwan University of Science and Technology | 0223 |
P041 | Chi-You Liu | Lowering the Overpotential via Excess Oxygen Molecules on Fe/C3N4 Nanotubes for Oxygen Reduction Reaction | NTNU | 0242 |
P042 | Mangesh Bhendale | Molecular Insights on Mixed Micelles Formed by Ionic Surfactant and Nonionic Block Copolymer in Water Using Coarse-Grained Molecular Dynamics Simulations | Indian Institute of Technology Kanpur India | 0001 |
P043 | SUDESHNA MADHUAL | Insights on Oxide Ion Transport In Yttria Doped Ceria from Molecular Dynamics Simulations | IIT Guwahati | 0003 |
P044 | Akihiro Yamaguchi | All-atom molecular dynamics studies on the interfacial adhesion state of biodegradable polyesters and starch blends | Hitachi, Ltd. | 0006 |
P045 | Takahiro Yokoyama | Self-assembled patterns of ABC triblock copolymers in confined nanoslit | Keio University | 0008 |
P046 | Aindrila Indra | Understanding the Role of Polymers on the Nucleating Behavior of Water in Dilute Supercooled Solutions Using Molecular Dynamics Simulations | Indian Institute of Technology Kanpur | 0016 |
P047 | Nanaka Yamamoto | Molecular dynamics study on the structures of the dry polymer brush composed of polyethylene or polyethylene glycol | University of Toyama | 0020 |
P048 | Jiho Lee | Accurate Estimation of Room Temperature Li-Ion Conductivities in Argyrodite Li6PS5Cl Using Machine-Learned Potentials | Seoul National University | 0021 |
P049 | Hirotaka Kishimoto | Hybrid molecular dynamics-Monte Carlo simulations: three-phase equilibrium analysis for methane hydrates | Keio University | 0024 |
P050 | Mayu Hirose | A molecular dynamics study on the surface structure of alcohol-water mixture | University of Toyama | 0025 |
P051 | Chou-Hsun Yang | Theoretical studies on ultrafast intramolecular triplet-triplet annihilation | Academia Sinica | 0031 |
P052 | Kokoro Shikata | Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis | Osaka University | 0034 |
P053 | SANJAY JANA | DPD and BD simulations of finely resolved polymer chains in startup extensional flows | Indian Institute of Technology Kanpur | 0037 |
P054 | Purun-hanul Kim | Exploring wet etching of GaN using molecular dynamics simulation with neural network potential | Seoul National University | 0038 |
P055 | Riya Gupta | Role of Dimensionality on Excitonic and Polaronic properties of Heavy Pnictogen Chalcohalides from Many-body Perturbative Methods | Indian Institute of Technology Delhi | 0040 |
P056 | Jaehoon Kim | Investigation of TaNx-Cu Interface Using Machine-Learned Potentials | Seoul National University | 0043 |
P057 | Sangmin Oh | Atomistic simulation of silicon nitride etching by fluorocarbon using machine-learned potentials | Seoul National University | 0046 |
P058 | Sajjan Sheoran | Emergence of Cubic Ordered Persistent Spin Textures in Expanded Brillouin Zone Regions | Indian Institute of Technology Delhi | 0047 |
P059 | Ankita Phutela | Strain-driven topological quantum phase transition in (pseudo)-cubic Cs/MA/FA (mixed)-halide perovskites | Indian Institute of Technology Delhi | 0048 |
P060 | Kojiro Suzuki | Effect of the chemical structure of surfactants on the stability of concentrated O/W emulsions: A dissipative particle dynamics study | Keio University | 0051 |
P061 | Shota Goto | Non-Gaussianity and dynamic heterogeneity in ring polymer melts | Osaka University | 0055 |
P062 | Yuchi Kao | Simulating Adsorption and Activation of Molecules in Zirconium-Based Metal-Organic Frameworks with QM/MM Methods | National Taiwan University | 0061 |
P063 | Yen-Yung Wu | Zeolite nanosheets as organic solvent reverse osmosis (OSRO) membranes for ethanol/water separation | National Taiwan University | 0065 |
P064 | Takahiro Ikeda | Self-assembly and viscosity of the amphiphilic hard cubes under shear | Kyoto Institute of Technology | 0071 |
P065 | Teppei Matsumura | Free-energy analysis of adsorption onto solid-liquid interfaces with all-atom MD simulation and a solvation theory | Osaka University | 0074 |
P066 | Hsiu Feng Lu | The Optical Property of the TADF-based NIR-II Semiconducting Polymer Dots: A DFT Study | Academia Sinica | 0075 |
P067 | Dinesh Kumar Dhanthala Chittibabu | Electrocatalytic Mechanism of N2 Reduction Reaction by single atom catalyst TM-BP | Chung Yuan Christian University | 0076 |
P068 | Liang-Yao Huang | Molecular Dynamics Simulation Study on the Role of Cysteine in the Nucleation of CO2 Hydrates | National Taiwan University | 0080 |
P069 | Shun Imamura | Anomalous heat transfer of water in a nanochannel by molecular dynamics simulation | Keio University | 0086 |
P070 | Youxuan Chen | Molecular-Simulation-Driven Improvement of the BJH Method for Accurate Pore Size Analysis | National Central University | 0098 |
P071 | Hsuan Chu Chen | Application of Flat Histogram Monte Carlo Method for Binary Mixture Adsorption in Porous Materials | National Taiwan University | 0099 |
P072 | Shang-Wei Lin | Probing the MOF Self-assembly with Molecular Dynamics Simulation | Fu Jen Catholic University | 0103 |
P073 | Ken Sasaki | Coarse-grained molecular simulation for mechanical properties of composites with polymer-tethered nanoparticles | Keio-university | 0104 |
P074 | Fumiki Takano | Tracking the melting process of polymer lamellar structures by local order parameters | Kogakuin University | 0111 |
P075 | Kenshin Mukae | Molecular dynamics simulation of small molecules dissolved in polymer | Osaka University | 0113 |
P076 | Nam Hoang Truong | Designing of electrochemical nitrogen reduction reaction catalysts: A first-principles study | Chungnam National University | 0122 |
P077 | Phuong Minh Nguyen | Computational Design of MoX2 (X= S, Se, and Te) based Electrocatalysts for Ammonia Production | Chungnam National University | 0124 |
P078 | Phan Thi Yen Nhi | First-principles investigation to improve the electrochemical properties and stability of spinel structures cathodes for lithium-ion batteries | Chungnam National University | 0125 |
P079 | YINGXIAO XI | Development of a cat-GRRM/MC/MD method to study crosslinking processes and physical properties: Role of molecular catalysts | TOHOKU University | 0149 |
P080 | Yuuki Ishiwatari | Analysis of the molecular structure dependence on the critical packing parameter using machine learning and molecular simulation | Keio University | 0160 |
P081 | Sourabh Singha | Computational workflow for investigating hydrogen permeation rate in novel hydrogen storage materials | IIT Bombay | 0199 |
P082 | Ying-Li Hu | Electroreduction of CO2 to Hydrocarbons on Disordered Copper-Based Alloys: A DFT study | National Taiwan University of Science and Technology | 0218 |
P083 | Mei-Ru Lai | The Role of Aggregative Solvation Structures in Localized High-Concentration Electrolytes for Enhancing Electrochemical Performance of Lithium Metal Battery | National Taiwan University of Science and Technology | 0219 |
P084 | Shi-Hong Xu | A DFT study on Suppressing O2 formation in Ni-rich NCM811 Cathode Material by S and Cl doping towards improved electrochemical stability | National Taiwan University of Science and Technology | 0220 |
P085 | Shih-Huang Pan | Characterizing the Impact of Mg-Doped Li Metal Anode and Electrolyte Additives for Stabilizing Solid-Electrolyte Interface: A Theoretical Study | National Taiwan University of Science and Technology | 0221 |
P086 | Li Han Wang | New Insights into Interfacial Properties of the Argyrodite Li6PS5Cl and Magnesium Compounds by First-Principles Calculations | National Taiwan University of Science and Technology | 0222 |
P087 | Muhammad Ruslan Novianto | Structural Stability of Zeolitic Ices Augmented by the Inclusion of Hydrogen Molecules | Brawijaya University | 0238 |
P088 | Satoki Ishiai | Unsupervised learning method using graph neural network for ice interface molecular dynamics simulation | Keio University | 0011 |
P089 | Grzegorz Lazarski | Tool assisted development of glycosaminoglycan (GAG) parameters for the SPICA forcefield | Jagiellonian University / Okayama University | 0017 |
P090 | Varad Jayant Daoo | Screening of Metal Organic Frameworks for paraffin/olefin separation synergizing molecular simulation, machine learning, and active learning | Indian Institute of Technology Kanpur India | 0028 |
P091 | yano kentaro | Graph neural networks for structural classification of glass-forming liquids: Unveiling the prediction framework | osaka university | 0032 |
P092 | Kai-Yuan Kuan | Predictions of Selectivity and Kinetic Isotope Effects for Reactions with Nonclassical Dynamics from Trajectories with Machine-Learned Forces | Academia Sinica | 0064 |
P093 | Takeo Sudo | Quantitative classification of self-assembly of amphiphilic molecules by combining molecular simulation and machine learning | Keio University | 0072 |
P094 | Jerwin Collado Quirante | In Silico Design and AI-Guided Synthesis of Cytidine Derivatives as Potential Inhibitor of SARS-CoV-2 RNA-Dependent RNA polymerase (RdRp) | University of the Philippines Diliman | 0079 |
P095 | Venkata Siva Krishna Sanagavarapu | Petascale Brownian dynamics simulations of highly resolved polymer chains with hydrodynamic interactions using modern GPUs | Indian Institute of Technology Kanpur | 0082 |
P096 | Zong Rong Ye | Transformer Based Compound Protein Interaction Model via 2D Representations | NTNU | 0091 |
P097 | Liu Cheng Han | Molecular Dynamic Modeling DNA aptamer interact with target drug. | National Chung Cheng University | 0118 |
P098 | Hsu-Kai Cheng | Predicting Potential Energies of Chemically Complex Alloys with Quantum Machine Learning | Academia Sinica | 0144 |
P099 | Ying-Cheng Chen | Capturing the potential energy surface of large molecular clusters: deep learning of SchNet for 1 to 4-body interactions | Academia Sinica | 0158 |
P100 | Huu Trong Phan | A neural network potential assisted first-principle exploration of the structure of mono-saccharides | National Tsing Hua University | 0159 |
P101 | Seungwon Jeong | Force Field dependent structural and dynamical properties in lithium/ionic liquid electrolytes | Pohang University of Science and Technology (POSTECH) | 0209 |
P102 | ĐỒNG CAO HIEU | Exploring energy landscape of neutral and protonated di-, tri- and tetra-glycine with assistance of neural network potentials | NTU | 0243 |
P103 | Jia-Lin Chang | Theoretical study of the photoelectron spectra of the dimer of methylketene | Nationtal Taichung University of Education | 0060 |
P104 | Hao Yu Kuo | Theoretical Investigations on the Mechanism of Decomposition of Hyponitrite Molecules | National Yang Ming Chiao Tung University | 0143 |
P105 | Shubham Kumar | Low-energy electron attachment to citric acid: A mixed electronic structure and quantum dynamics study | Indian Institute of Technology Guwahati | 0169 |
P106 | Masaki Hiratsuka | Vibrational Spectra of Water Molecules in Clathrate Hydrates with Machine Learning Force Field | Kogakuin University | 0191 |
P107 | Taichi Inagaki | Hybrid Monte Carlo Method with Potential Scaling for Canonical Multimodal Distributions and Relaxation Processes | Keio University | 0044 |
P108 | Yuya Matsubara | Development of a solution statistical mechanics theory describing the molecular permeation through lipid membrane | Osaka University | 0053 |
P109 | Kazuya Okita | Diffusion theory of molecular liquids based on the energy representation solution theory and application to solvation dynamics | Osaka University | 0054 |
P110 | Yun-Chu Chou | A generic rotamer model to explain the temperature dependence of BSA protein fluorescence | Tamkang University | 0081 |
P111 | Yuka Hamada | Free energy analysis of cosolvent effects on molecular association | Osaka Graduate School | 0108 |
P112 | Ting-Yi Wei | Kinetics of human Cofilin1 and Ubiquitin dynamics modeling using VMD (Visual molecular dynamics) | National Chung Cheng University | 0109 |
P113 | Yoshifumi Nishimura | Species-selective Quantum Chemical Nanoreactor: Accelerated Sampling of Complex Chemical Processes | Waseda University | 0129 |
P114 | Théo P. Gonçalves | Aromaticity-Active Ligands in Catalysis | King Abdullah University of Science and Technology | 0254 |
P115 | | Base Pair Compositional Variability Influences DNA Structural Stability and Hydration Dynamics | | 0257 |