Alladi Ramakrishnan Hall

Molecular dynamics simulations of biomolecules and biologics

Suman Saurabh

IIT Kanpur

Interaction between biomolecules, like protein and DNA are important for various various cellular processes. Understanding these processes requires molecular level insights into the underlying interactions.The cellular processes are often disrupted by external agents or endogenous factors, necessitating the development of drugs to effectively counter their deleterious effects. Monoclonal antibodies are a class of therapeutic proteins with applications in cancers and autoimmune diseases. Certain applications require high concentration antibody formulations leading to the issue of protein aggregation, which results in a loss of drug efficacy and initiation of immune response upon administration. Controlling aggregation requires molecular insights into protein-protein and protein-environment interactions occurring in therapeutic formulations.By capturing dynamic motions and structural changes at an atomic level, molecular dynamics simulations can help us decipher the mechanisms underlying such phenomena. In this talk, I will discuss application of molecular dynamics simulations in understanding biopolymer interactions inside the cells and within therapeutic formulations.