We have openings for PhD and Postdoc students!
We study the fundamental biological processes of life that are carried out by proteins using computer simulations. We try to understand the structure, function and dynamics of these fascinating molecular machines using various levels of computational and theoretical methods with an ultimate target to formulate a rational enzyme design method. Our work aims specifically at designing artificial enzymes to address some of the burning issues in health, energy and environmental sectors.
We also plan to express, purify and characterize the computationally desgined enzymes experimentally.
We are currently interested in the following research topics.
(1) Computational Design and Experimental validation of Enzymes for
(a) Drug Production (Health)
(b) Biofuel Production (Energy)
(c) Plastic Degradation (Environment)
(2) Simulation studies of drug-target proteins (e.g., GPCR, Kinases, SCD1, Tryptophan 2,3-Dioxygenase) to
understand the mechanism and design of suitable inhibitor/drug
(3) Computer simulations of proton transport, elctron transport and ion transport in Photosystem II, Nitrogenase,
Respiratory complexes, Rhodopsins, Ion channels
(4) Coarse-Grained (CG) simulations of molecular motors (e.g., ATP Synthase) and other complex biological systems
We strive not only to explain structure-function correlation of complex biological systems, but also on making experimentally testable predictions. The research has fundamental and practical implications in drug design, enzyme design, antibiotic resistance, bioenergetics and optogenetics system design.
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