Abstract

Molecular simulations have emerged as a powerful probe for understanding a vast spectrum of biomolecular phenomena. This talk will highlight our recent efforts towards unravelling molecular complexities within protein systems, particularly those prone to self-assembly and related to disease. The response of these complex systems to exogeneous perturbations, particularly ‘cold’ thermal conditions; spatial confinement; chemical modification; and addition of cosolvent will be described. Efforts towards discerning thermodynamical and dynamical signatures of such influences on the surface-associated solvent molecules will be described. The emergent need to capture transition states within biomolecular pathways, and our efforts towards building efficient algorithms, may be additionally discussed.