Division/Committee: [COMP: Division of Computers in Chemistry]

This symposium will feature the latest advances in the theoretical and computational modeling of biomolecular assemblies, supported by artificial intelligence (AI) and advanced computing (AC) tools. Biomolecular assemblies are ubiquitous. Whereas they are found in biology towards the fulfillment of critical physiological functions, they are also used in a wide range of technologies of relevance to biomedicine, electronics, energy and environmental sustainability. Hence, understanding the chemistry, processes and mechanisms underlying the formation of biomolecular assemblies is of profound importance. Despite recent advances in experimental approaches, it is challenging to predict the pathways, equilibrium self-assembled structures, characteristics and emerging collective phenomena, a priori, from knowledge of the chemistry of the biomolecules, or the external conditions. This gives rise to difficulties in conceiving and discovering new biomolecular assemblies with desired sequence, structure, activity and function. These difficulties can be overcome by the developing, adapting and applying suitable AI and AC tools in synergy with new and existing molecular modeling methods.

Meenakshi Dutt

Rutgers The State University of New Jersey

Appearances