Education
PhD in Physics, Purdue University, Physics, West Lafayette, IN, USA - 05/2005
MS in Electrical and Computer Engineering, Purdue University, Physics, West Lafayette, IN, USA - 12/2004
MSc in Physics, Visva-Bharati University, Physics, Santiniketan, West Bengal, India - 07/1997
BSc in Physics, Visva-Bharati University, Physics, Santiniketan, West Bengal, India - 07/1995
Research Interests
My research interests are investigating protein-small molecule interactions, protein-protein interactions, and protein dynamics using computational tools and artificial intelligence. I am currently involved in multiple initiatives in precision medicine in Bangladesh, Thailand, and Australia. I have also initiated the CompBio Asia project to organize interdisciplinary training in computational biology in the USA and Asia.
Projects
MDRepo—an open data warehouse for community-contributed molecular dynamics simulations of proteins
Modeling biomolecular interactions from their surface properties.
Entropy in biomolecules.
Computational aspects in drug development.
Field of Study
Highe Energy Physics
Electrical and Computer Engineering
Selected Publications
"Roy, Amitava; Ali, Tibra; Venkatraman, Vishwesh; ",The Area Law of Molecular Entropy: Moving beyond Harmonic Approximation,Entropy,26,8,688,2024,MDPI
"Vishwesh Venkatraman, Thomas H. Colligan, George T. Lesica, Daniel R. Olson, Jeremiah Gaiser, Conner J. Copeland, Travis J. Wheeler and Amitava Roy; ",Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets,Frontiers in Pharmacology,13,,,2022,Frontiers
Roy, Amitava, et al. "MDRepo—an open data warehouse for community-contributed molecular dynamics simulations of proteins." Nucleic Acids Research 53.D1 (2025): D477-D486.
Roy, Amitava; Hua, Duy P; Post, Carol Beth; ",Analysis of multidomain protein dynamics,Journal of chemical theory and computation,12,1,274-280,2016,American Chemical Society
"Roy, Amitava; Hua, Duy P; Ward, Joshua M; Post, Carol Beth; ",Relative binding enthalpies from molecular dynamics simulations using a direct method,Journal of chemical theory and computation,10,7,2759-2768,2014,American Chemical Society
"Roy, Amitava; Post, Carol Beth; ",Long-distance correlations of rhinovirus capsid dynamics contribute to uncoating and antiviral activity,Proceedings of the National Academy of Sciences,109,14,5271-5276,2012,National Academy of Sciences
"Roy, Amitava; Post, Carol Beth; ",Detection of long-range concerted motions in protein by a distance covariance,Journal of chemical theory and computation,8,9,3009-3014,2012,American Chemical Society
Publications
https://scholar.google.com/citations?user=nNXUVu8AAAAJ&hl=en
Honors / Awards
2023 - 2024
Fulbright Scholar, United States Cultural Exchange Programs
2010 - 2010
Young Scientist Award, Computational Biophysics to System Biology, Traverse City, MI, USA
2005 - 2005
Tautfest Award for achievement in Physics, Purdue University, West Lafayette, IN, USA
1991 - 1997
National Talent Search Scholarship, National Council of Education and Research Training, Govt. of India