N. Arul Murugan
Contact Details
Profile
Dr. N. Arul Murugan, is a Ph.D. from Solid State and Structural Chemistry unit at Indian Institute of Science, Bangalore, India). He was awarded a Ph.D. degree in the year 2005 for his thesis contribution entitled "Molecular simulations of temperature induced disorder and pressure induced ordering in organic molecular crystals." After Ph.D., he was on postdoctoral visits to various institutes in Europe such as ULB (Brussels, Belgium), KTH (Stockholm, Sweden) and UPC (Barcelona, Spain) until 2011, and his research stays were supported generously by the prestigious fellowships from Belgian national fund for scientific research (FNRS), Wenner-Gren foundation and Spanish Ministry of Science and Innovation (for Juan de La Cierva fellowship). From the year 2011, he was employed as a researcher at the School of Biotechnology, KTH Royal Institute of Technology and from 2015 he was appointed as a Docent (Associate Professor) in theoretical chemistry and Biology at the same school. He has been involved in teaching and supervision at KTH since the year 2013. His research focuses on the computational development of drugs and PET tracers/optical probes for neurodegenerative diseases such as Alzheimer's disease and Parkinson's disease and infectious diseases including Covid-19. His research is also devoted to the development of QM and machine learning based approaches for druggability prediction. He has published about 120 articles in international peer-reviewed journals including Sci.Adv., PNAS, JACS, Biosens.& Bioelectron., JMedChem, JCTC, JPClett., He has also written 3 book chapters and edited a book. He is serving as an editorial board member for Scientific Reports and IJMS and is currently editing a special issue on Covid-19 therapeutics and diagnostics for the IJMS journal.
Research Interests
ML and DL approaches for Druggability prediction
QM fragmentation based approaches for Druggability prediction
Parallel virtual screening in HPCs and GPUs for accelerated drugs discovery
Flexible docking assisted Drugs discovery
Atomistic simulation of virus-host cell interaction
Teaching Interests
Algorithms in Computational Biology
Cheminformatics