2023 ACS Global Innovation Imperatives - 7th International Conference on Computation for Science and Technology (ICCST)

2023 ACS Global Innovation Imperatives - 7th International Conference on Computation for Science and Technology (ICCST)

Program ACS GII + ICCST7

Pre-Conference Workshop QM MM MD ML AI

8:00-8:30 Workshop Registration / Overview
Assoc. Prof. Dr. Vannajan S. Lee
Quantum Information Science and Technology (QIST), UMCompChem, MolDesign, Universiti Malaya, Malaysia
UM Computational Chemistry Lab
BMK FD-L3-11
(New Chemistry Building)
8.30 - 9.45 Quantum Calculation
Dr. Tang Wai Kit
Quantum Information Science and Technology (QIST), UMCompChem, MolDesign, Universiti Malaya, Malaysia
9.45 - 10.00 Break
10.00 - 12.30 Molecular Dynamics
Assoc. Prof. Dr. Thanyada Rungrotmongkol
Chulalongkorn University, Thailand
12.30 - 13.30 Lunch / Friday Prayer
13.30 - 15.45 Machine Learning and Artificial Intelligence
Assoc. Prof. Dr. Shirley Siu
Macao Polytechnic University, China
Dr. Jielu Yan
University of Saint Joseph, Macau, China
15.45 - 16.00 Break
16.00 - 16.30
(We leave at 16.30 sharply)
Meeting Point: Universiti LRT Station (KJ19) @16.00
(Universiti LRT - Masjid Jamek LRT - KLCC LRT)
Masjid Jamek LRT Station
Visiting an ancient Indian Muslim oldest mosque in Kuala Lumpur.
KLCC LRT Station
Shopping at Suria KLCC and Esplanade (Lake Symphony) is at 8, 9, 10 pm daily.
19.00 - 22.00 Meeting Point: KLCC Tower 2 @19.00
(Important Document Needed: Passport or IC)
Social Dinner Events
(By invitation)
Level 43, Seligi Chinese Pavilion
Restaurant, Malayan Petroleum Club, KLCC
22.00-23.00 Meeting Point: KLCC Tower 2 @23.00
(KLCC LRT - Universiti LRT)
Back to Komune Living

Locally organized by

Venue: Auditorium,
Connexion Event Convention Center (CECC) Bangsar South
Level 3A

Emcee: Dr.Shameer Bin Hisham (Department of Chemistry, Universiti Malaya)
7.45 - 8.10 Registration / Breakfast
8.15 - 8.25 Event Inauguration: National Anthem and Prayer
Welcome Remarks
Professor Dr. Yatimah Binti Alias
Deputy Vice-Chancellor (Academic & International) Universiti Malaya
8.25 - 8.35 Dr. Sergio Nanita
International Activity Chari - American Chemical Society
(IAC- ACS, Zoom)
8.35 - 8.45 Professor Dr. Sithi V. Muniandy
ACS GII & ICCST7 Chairs, Quantum Information Science and Technology (QIST)
Universiti Malaya
8.45– 8.55 Professor Dr. Zulqarnain Mohamed
Dean, Faculty of Science, Universiti Malaya
Event Launching / Group Photo Session
Session: Air Pollution and Environmental Chemistry
Chair: Professor Dr. Sithi V. Muniandy (Universiti Malaya)
9:15 - 9:45 Plenary 1: Prof. Emeritus Dato' Dr. Azizan Abu Samah
Institute of Ocean and Earth Sciences, Universiti Malaya, Malaysia
Topic: Rare Earth Issues and air pollution in the Klang Valley
9.45 - 10.10 Plenary 2: Associate Professor Dr. Somporn Chantara
Department of Chemistry, Chiang Mai University, Thailand
Topic: Air pollutions in Southeast Asia management, and research challenges
10.10- 10.20 Mrs. Lorraine Kijavanit
B.A.N.K. Coach and Trainer
Topic: Mindful Living: Clearing Menal Clutter for Better Communication
10.20- 10.30 Break
Session: Computational Techniques
Chair: Dr. Wai Kit Tang (Universiti Malaya)
10.30 -11.00 Plenary 3: Associate Professor Dr. Chi-Kit SIU
Department of Chemistry, City University of Hong Kong, Hong Kong
Topic: Computational Modeling of Reaction Mechanisms of Hydrated Ion Clusters toward Atmospheric Gas Molecules
11.00 - 11.30 Plenary 4: Professor Dr. Türkan Hali̇ loğlu
Department of Chemical Engineering, Boğaziçi University, Istanbul, Turkey
Topic: Deciphering Allosteric Dynamics: Insights from Gaussian Network Analysis
11.30 - 12.00 Plenary 5: Professor Dr. Sun Choi
College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul-Korea
Topic: Molecular Modeling and Artificial Intelligence (AI) assisted Drug Design, and their Applications in Drug Discovery
12.00 - 12.15 Invited Speaker 1: Professor Dr. Yoshi Kawazoe
Senior Research Fellow and Professor Emeritus, Tohoku University, Japan
Topic: Theory First: From explanation of experiments to a reliable theory to which experimentalists follow (Zoom)
12.15- 14.15
Lunch & Poster Interactive Session
Lunch Venue: The Oak Room Bangsar Connexion
Poster Venue: Auditorium Foyer
Application Session
Break Room
Break Room: Reflexion
Material Modelling and Simulations
Chair: Associate Professor Dr. Rozana Othman
(Faculty of Pharmacy, Universiti Malaya)
Break Room: Auditorium
Pharmaceutical Modelling and Simulations
Chair: Dr. Chong Wei Lim
(Faculty of Engineering, Universiti Malaya)
14.15 - 14.30 Invited Speaker 2:
Assistant Professor Dr. Doan Quang-Van

Head of Atmospheric Informatics & Modeling (AIM) Lab, Centre for Computational Sciences, University of Tsukuba, Japan
Topic: Future climate prediction with high-performance computer
Invited Speaker 12:
Dr. Fransiska Kurniawan

School of Pharmacy, Bandung Institute of Technology, Indonesia
Topic: Critical Issue in MD Simulation
14.30 - 14.45 Invited Speaker 3:
Dr. Marzieh Yaeghoobi

Sharoud University of Medicinal Sciences, Iran
Topic: Air Quality Modelling
Invited Speaker 13:
Professor ChM Dr. Mohd Basyaruddin Abdul Rahman

University Putra Malaysia
Topic: Biodegradable Calcium-based Metal-organic Frameworks as Nanodelivery of Active Molecules
14.45 - 15.00 Invited Speaker 4:
Professor Dr. Thomas Lei

University of Saint Joseph, Macao, China
Topic: Application of ANN, XGBoost, and Other ML Methods to Forecast Air Quality in Macau
Invited Speaker 14:
Professor Dr. rer. nat. apt. Sophi Damayanti

School of Pharmacy, Bandung Institute of Technology, Indonesia
Topic: The Role of Computational Chemistry in Developing Molecular Imprinted Polymer for Separation Method
15.00 - 15.15 Invited Speaker 5:
Prof. Lee-Wei Yang

Inst. of Bioinformatics and Structural Biology, National Tsing Hua
Topic: Integration of on-target and systemic chemical fragments of old drugs in CADD to save the environment and lives
Invited Speaker 15:
Associate Professor Dr. Hisashi Okumura

Institute for Molecular Science, Japan
Topic: Disease-related Protein Studied by Molecular Dynamics Simulations
15.15 - 15.30 Invited Speaker 6:
Professor Dr. Juan Joon Ching

NANOCAT, Universiti Malaya, Malaysia
Topic: Removing Harmful VOC with Light Energy
Invited Speaker 16:
Associate Professor Dr. Bimo Ario Tejo

Universiti Putra Malaysia
Topic: Challenges and Opportunities in Designing Drugs for Tuberculosis
15.30 - 15.45 Invited Speaker 7:
Professor Dr. Darwin Barayang Putungan

Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Topic: Hydrogen Evolution Reaction on Bulk and 2D Materials: The Role of Surface Features and Structural Phase (Zoom)
Invited Speaker 17:
Dr. Bilal Shaker

Global AI Drug Discovery Center, College of Pharacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Korea
Topic: Identification of Positive Allosteric Modulators (PAMs) for the A1 Adenosine Receptor (A1AR) Using Pharmacophore Modeling and Molecular Dynamics Simulations: A Comprehensive Drug Discovery Approach
15.45 - 16.00 Break
Break Room: Reflexion
Break Room: Auditorium
16.00 - 16.15 Chair: Dr. Vijayan Manickam Achari,
Institute of Biological Science (ISB), Universiti Malaya

Invited Speaker 8:
Associate Professor Dr. Piyarat Nimmanpipug

Chiang Mai University, Chiang Mai, Thailand
Topic: Supramolecular Functional Materials Simulations for Sustainability
Chair: Professor Dr. rer. nat. apt. Sophi Damayanti
School of Pharmacy, Bandung Institute of Technology, Indonesia

Invited Speaker 18:
Associate Professor Dr. Satoru Itoh

Institute for Molecular Science, Japan
Topic: Generalized-ensemble Algorithms for Protein Oligomerization Processes
16.15 - 16.30 Invited Speaker 9:
Associate Professor Dr. Yeoh Keat Hoe

Jeffrey Sachs Centre on Sustainable Development, Sunway University
Topic: Theoretical Screening of Single Transition Metal Atom Substitutional Doped on Monolayer Nb2S2C for Oxygen Reduction Reaction
Invited Speaker 19:
Associate Professor Dr. Phornphimon Maitarad

Shanghai University, China
Topic: Comparative Study of Machine- Learning-Based QSAR Modeling of Anti- Inflammatory Compounds from Durian Extraction
16.30 - 16.45 Invited Speaker 10:
Associate Professor Dr. Low Kah Hin

Universiti Malaya, Malaysia
Topic: Reinventing Waste Optical Discs Into Polycarbonate-based Adsorbents: Response Surface Methodology in Adsorption Study
Invited Speaker 20:
Professor Dr. Supat Jiranusornkul

Chiang Mai University, Chiang Mai, Thailand
Topic: Multitarget Virtual Screening For Potential Herbal Substances Against Osteoporosis
16.45 - 17.00 Invited Speaker 11:
Associate Professor Dr. Sarah Harris (Zoom)

University of Leeds, United Kingdom
Topic: Coase Grained FFEA
Invited Speaker 21:
Dr. Jielu Yan

University of Saint Joseph, Macau, China
Topic: MBC-Attention: A Deep Learning Method For Predicting the Minimum Inhibitory Concentration of antimicrobial peptides against Escherichia coli using Multi- Branch-CNN and Attention
17.00 - 18.00 Chair: Professor Dr. Sithi V. Muniandy and Assoc. Prof. Dr. Vannajan S. Lee (Universiti Malaya)
Networking Session (Invited Guest)
Venue: Reflexion
  • Asian Federal Medicinal Chemistry (AFMC)
  • Blockchain in Computer Aided Molecular Design CAMD
18.00 - 21.00 Conference Dinner (The Oak Room Bangsar Connexion)

HPC and New Trends Session

8:30 - 9:00 Breakfast
9:00 - 9:15 Chair: Dr. Siti Jariani Mohd. Jani
Department of Chemistry, Universiti Malaya

Invited Speaker 22: Roslan Abdul Wahab
Cofounder, SynergyLabs MY ICP.Hub
Topic: Application of Blockchain to Air Pollution Data Gathering
9:15 - 9:30 Invited Speaker 23: Associate Professor Dr. Liew Chee Sun
Head of Data Intensive Computer Centre (DICC), Malaysia
Topic: Facilitating Scientific Discovery using Advanced Computing
9:30 - 9:45 Invited Speaker 24: Dr. Nurzatil Sharleeza Mat Jalaluddi
Ex-officio Malaysia Open Science Alliance member
Topic: Open Science for Impactful Research
9:45 - 10.00 Invited Speaker 25: Professor Dr. Arry Yanuar
Faculty of Pharmacy, Universitas Indonesia, Indonesia
Topic: Computational Approach in Green Chemistry
10.00 - 10.30 Plenary 6: Professor Dr. Andriyan Bayu Suksmono
School of Electrical Engineering and Informatics, Bandung Institute of Technology, Indonesia
Topic: An Introduction to the 2nd Quantum Revolution and Quantum Computing
10.30 - 10.45 Invited Speaker 26: Dr. Nils Herrmann
Quantum Brilliance
Topic: Quantum Chemistry on NV-center based qubits in diamond (Zoom)
10.45 - 11.00 Break
11.00 - 11.15 Chair: Dr. Choon Han Heh
Faculty of Pharmacy, Universiti Malaya

Invited Speaker 27: Professor Dr. Moritz Mueller
Swinburne University, Australia (Malaysia campus)
Topic: The Power of Data Cubes in Earth Observation
11.15 - 11.30 Invited Speaker 28: Assoc. Prof. Dr. Davood Tofighi
University of New Mexico, USA
Topic: Impacts of Environmental Pollution on Public Health: A Critical Review (Zoom)
11.30 - 11.45 Invited Speaker 29: Associate Professor Dr. Jane Gew Lai Ti
Sunway University, Malaysia
Topic: Towards Zero Single-Use Plastics: The Role of Chemistry Knowledge
11.45 - 12.00 Invited Speaker 30: Professor Dr. U Deva Priyakumar
Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, CCNSB, IIT Campus, Gachibowli, Hyderabad, India
Topic: Impact of AI/ML in Healthcare: Screening, Diagnosis and Prognosis
12.00 - 12.15 Invited Speaker 31: Associate Professor Dr. Thanyada Rongrutmongkul
Chulalongkorn University, Thailand
Topic: Designing SARS-CoV-2 Main Protease Inhibitors with Enhanced Experimental Inhibitory Efficiency Using Machine Learning-based QSAR and LB-PaCS-MD
12.15 - 12.30 Invited Speaker 32: Dr. Yasmin Binti Shamsudin
Uppsala University, Sweden
Topic: Going Green- Computer-Aided Engineering of Green Fluorescent Proteins
12.15 - 12.45 Closing Ceremony
Chair: Associate Professor Dr. Woi Pei Meng. Universiti Malaya
Kureka MakerSpace@UM AI awards
ACS Social Media Master Award
ACS Poster awards winner
12.45 - 14.30 Lunch (The Oak Room Bangsar Connexion)
14.30 - 15.30 ACS UM Student Get Together Venue: Reflexion
15.30 - 22.00 Excursion: Firefly Sanctuary
Meeting Point: Komune Living @15.30
(Prebooking at Reception: The bus leaves at 16.00 sharply)