Ashish Vinayak Tamhankar

Thesis Title: Quantum Chemical Studies of Bioinorganic Reactivity and Spectroscopy in Biological Systems and Metal Complexes Advisor: Prof. Dr. Serena DeBeer • PhD research focused on understanding metalloenzyme (Lytic Polysaccharide Monooxygenases, LPMOs) reactivity through molecular modelling. • Applied QM/MM, DFT, TDDFT, and molecular dynamics calculations to gain insights into LPMO reaction mechanisms (activation of O2, H2O2), the impact of first- and second-sphere residues on reactivity profiles and C

In this summer internship I worked on the "Exploration of Non-Orthosteric Interactions with a series of potent and selective A3 antagonists. The methodology explored involved protein-ligand docking & membrane -protein simulations with GROMACS-based PyMemDyn simulation package for GPCRs. This project was a part of the collaborative research with the medicinal chemistry group at USC- Santiago de Compostela and will be sent in for publication in fall 2021.

My project was related to the design and interpretation of site directed mutagenesis on the A3 adenosine G protein-coupled receptor. The study covered two phases : i) analysis of the existing mutants on this receptor from the GPCRdb, selection of ligands and mutants and study of those by computer simulations; ii) application of the same scheme to design the most impact mutations that would affect and define the binding mode of a ligand from our research. The methodology explored involved membrane-protein si

Worked as a safety data analyst in the pharmacovigilance department. Responsible for processing and submission of ICSR's.

Worked in the Productions, QA, QC, Packaging, Storage departments of the company over the span of the internship. Acquired complete overview of the interconnecting workflow of the company.

Max Planck Institute for Chemical Energy Conversion Advisor: Prof. Dr. Serena DeBeer Thesis Title: Quantum Chemical Studies of Bioinorganic Reactivity and Spectroscopy in Biological Systems and Metal Complexes Advisor: Prof. Dr. Serena DeBeer

Studied pharmaceutical sciences and specialized in in-silico drug discovery and development. Completed interdisciplinary courses giving me a holistic view and group work experience.