Computational Biophysics Lab
Prof. Madhulika Gupta
CBL Group Picture 2024
We perform research at the interface of chemistry, biology and physics using high-performance computing clusters. Molecular dynamics simulations is a useful tool to obtain microscopic insights through an all-atom picture of the system and examine the structural and dynamics changes which are difficult to obtain or inaccessible in experiments, especially with change in physical conditions. Theoretical efforts in our group are directed towards understanding biomolecular recognition in biologically relevant systems which are involved in neurodegenerative or chronic diseases with a view to design/engineer antagonists to target specific protein-receptor interactions. The evolution of organisms by mutations to overcome inhibition on pathway transfer is also our area of interest. Assessing the effect of mutations on free energy landscapes of peptides and understanding of correlated protein-water dynamics in biomolecules is also central to the group. We also aim at understanding complex interplay of interactions in plant cell walls which affect the mechanical and structural properties of plant biomass and how biogenic impurities poison the catalyst surface in heterogeneous catalysis. We design alternate bimetallic surface to address the challenges in heterogeneous catalysis.
Our passion for excellence has driven us from the beginning, and continues to drive us into the future.
Special Recognition
Nominated by Anushandhan National Research Foundation (ANRF), Ministry of Science and Technology, Govt. of India among 20 women scientists working under AI, health care and energy solutions to represent India in the ASEAN-INDIA Women Scientists Conclave (AIWSC) from 24-26 April, 2024 in Singapore co-organized by Singapore’s Agency of Science, Technology and Research (A*Star) with India’s Department of Science & Technology and ANRF with the support of the ASEAN Secretariat. The AIWSC aims to share scientific knowledge, strengthen cooperation in science, technology and innovation for women scientists, broaden their scientific horizons and facilitate collaborative scientific and innovative activities. The AIWSC included presentations on scientific achievements by women scientists, sharing sessions on overcoming societal expectations from women in STEM, panel discussions and competition on innovation for selected participants on innovative projects within the scientific themes of the conclave.
Selected among the 8 women scientists to be invited by High Commission India in Singapore with officials from DST to discuss research opportunities in Singapore on 27th April 2024.
Featured on the cover page
M. Gupta, T. Rawal, P. Dupree, J. C. Smith, L. Petridis ‘Spontaneous Rearrangement of Acetylated Xylan on Hydrophilic Cellulose Surfaces’ Cellulose 2021, 28, 3327 https://doi.org/10.1007/s10570-021-03706-z