Mrinal Shekhar

Mrinal Shekhar, Ph.D.

Mrinal Shekhar

Mrinal Shekhar is the group leader and senior research scientist I at the Computer Aided Drug Design Group (CADD) within the Center for the Development of Therapeutics (CDoT) at the Broad Institute of MIT and Harvard. He is trained in computational biophysics and chemistry and uses machine learning and molecular dynamics simulations to study the protein dynamics at an atomic resolution. His research connects varied fields like structural biology (CryoEM and X-ray crystallography), proteomics (HDX/MS) with machine learning and molecular dynamics simulation to study the protein dynamics.

At CDoT, Shekhar`s group is focused on understanding the complexities of protein dynamics and protein-drug interactions. To accomplish this, group members apply advanced physics-based and machine learning-based techniques throughout the drug discovery pipeline, ranging from hit identification by ultra large-scale virtual screen to hit-to-lead, and work collaboratively with medicinal chemists to design molecules. Additionally, Shekhar`s group partners with structural biologists and biophysicists to study the allosteric effects of mutations on protein dynamics, as well as drug binding and unbinding.

Shekhar joined the Broad Institute in August 2019 as a computational scientist I in the CADD group. Prior to his research at Broad, he worked as a postdoctoral researcher in the oncology unit of AstraZeneca. At AstraZeneca his work entailed building up an integrative structural biology platform to refine structures from CryoEM maps using molecular dynamics simulations, including developing a methodology called CryoFold to generate de novo protein structures from CryoEM maps. 

Shekhar earned his Ph.D. in biophysics and quantitative biology from University of Illinois at Urbana Champaign (UIUC), and integrated M.S. in chemistry from the Indian Institute of Science Education and Research (IISER) Mohali.

Contact Mrinal Shekhar via email at


April 2023