Physical and Theoretical Chemistry

Session on Molecular Modeling and Simulation: From Molecular Dynamics to Drug Discovery.

Molecular Modeling and Simulation take center stage at the 12th World Congress on Physical and Theoretical Chemistry, focusing on their diverse applications, from molecular dynamics to drug discovery. This session highlights the power of computational approaches in elucidating the behavior and interactions of molecules. Researchers showcase cutting-edge techniques, such as molecular docking, quantum mechanics calculations, and molecular dynamics simulations, to understand the structure, function, and properties of complex biomolecules. By simulating molecular systems, scientists can accelerate drug discovery, predict drug-target interactions, and optimize drug candidates. Molecular modeling and simulation offer invaluable tools for understanding biological processes and developing new therapeutics, paving the way for advancements in medicine and pharmaceutical research.