On July 20, 2019, the Department of Bioinformatics organised a lecture on “Molecular Mechanics and Computer Simulation”. The speaker was Dr. Elvis Martis, Computational Chemist, Bombay College of Pharmacy.
An expert on simulating molecules/protein-ligand complexes and determining its binding efficiency within biological systems, Dr. Martis highlighted various techniques used for molecular simulation, types of force fields (e.g. AMBER, CHAMM, OPLS, MM4), and software widely used for simulation on Linux platforms. He also explained with an example of a candidate drug tested against HIV protein, stating how minor changes in loop of protein could affect the interaction and in turn the drug would not create the desired effect.
In the interactive session that followed, Students asked questions on such aspects as the outcome, advantage/disadvantages, and challenges expected to be faced during the process of simulation.
Students found the session highly informative.
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