ICTP-East African Institute for Fundamental Research
KIST2 Building CST
Nyarugenge Campus
University of Rwanda
Kigali, Rwanda
Edward Ntim Gasu
AREA
RESEARCH SUPPORTROLE
SCIENTIFIC PROGRAMMERRESEARCH INTERESTS
Scientific Computing Technology
Exploration of emerging technologies and computing paradigms in large-scale scientific computing. Active literature review to remain current with advancements in computational methodologies (software) and hardware relevant to scientific research.
High-Performance Computing (HPC) Algorithm Development
Development and integration of efficient algorithms to enhance throughput in the generation and post-processing of large-scale datasets. Focused on adapting and combining computational strategies to meet the demands of HPC environments.
Mathematical Modeling and Machine Learning
Application and development of mathematical models to interpret, predict, and guide physical, biological and chemical phenomena. Models support computational analysis across various research areas encompassing chemophysical and geophysical system dynamics.
Chemical Physics of Biological Systems
Investigation of dynamic molecular interactions within biological systems to understand their physicochemical behavior. Current focus includes studying the behavior of water under varying conditions such as the presence of salts, hydrophilic/hydrophobic interfaces, and external electric potentials.
CURRENT PROJECTS
Understanding the collective burst mechanism on a large scale with an optimized toolkit for automated detection of angular jumps and hydrogen bonding dynamics in liquid water
BIOGRAPHY
Edward Ntim Gasu obtained his BSc. and Ph.D. in Chemistry in 2016 and 2023 respectively, at the Kwame Nkrumah University of Science and Technology, Kumasi - Ghana.
In December 2024, he earned a Master's degree in High Performance Computing through the MHPC programme , jointly run by ICTP and SISSA in Trieste, Italy.
At ICTP-EAIFR, Edward contributes to interdisciplinary research involving the use of an HPC approach. This includes, research in Scientific Computing, Mathematical Modeling, Condensed Matter Physics, Computational Biophysics, Physics of the Solid Earth, with additional responsibilities in areas of Information Technology and Cyber security asset management.
PUBLICATIONS
2023 - Mensah, J.O., Boakye, A., Manu, P., Nketia, P.B., Gasu, E.N., Asiamah, I. and Borquaye, L.S., 2023. Computational studies provide a molecular basis for the quorum sensing inhibitory action of compounds from dioon spinulosum dyer ex eichler. ChemistrySelect, 8(1), p.e202203773.; DOI HTTPS://DOI.ORG/10.1002/SLCT.202203773
Computational Studies Provide a Molecular Basis for the Quorum Sensing Inhibitory Action of Compounds from Dioon spinulosum Dyer Ex Eichler
2023 - Mensah, J. O., Boakye, A., Laryea, M., Gasu, E. N., & Borquaye, L. S. (2023). Molecular insights into the differential membrane targeting of maximin 1 in prokaryotic and eukaryotic cells. Journal of Biomolecular Structure and Dynamics, 43(3), 1579–1592. https://doi.org/10.1080/07391102.2023.2292297; DOI HTTPS://DOI.ORG/10.1080/07391102.2023.2292297
Molecular insights into the differential membrane targeting of maximin 1 in prokaryotic and eukaryotic cells
2022 - Mensah, J.O., Ampomah, G.B., Gasu, E.N. et al. Allosteric Modulation of the Main Protease (MPro) of SARS-CoV-2 by Casticin—Insights from Molecular Dynamics Simulations. Chemistry Africa 5, 1305–1320 (2022). https://doi.org/10.1007/s42250-022-00411-7; DOI HTTPS://DOI.ORG/10.1007/S42250-022-00411-7
Allosteric Modulation of the Main Protease (MPro) of SARS-CoV-2 by Casticin—Insights from Molecular Dynamics Simulations
2022 - Gasu, E. N., Mensah, J. K. and Borquaye, L. S. (2022) ‘Computer-aided design of proline-rich antimicrobial peptides based on the chemophysical properties of a peptide isolated from Olivancillaria hiatula’, Journal of Biomolecular Structure and Dynamics, 41(17), pp. 8254–8275. doi: 10.1080/07391102.2022.2131626.; DOI HTTPS://DOI.ORG/10.1080/07391102.2022.2131626
