Molecular Dynamics and Simulation

This track focuses on computational methods for examining molecular motion, structure, and transformation over time. Presentations may cover atomistic simulations, Monte Carlo methods, coarse-grained models, and enhanced sampling. Researchers will discuss solvent effects, conformational changes, diffusion, and molecular self-organization. The reliability of force fields and simulation parameters will also be examined. Applications may involve liquids, membranes, polymers, biomolecules, and nanostructures. The track will show how simulation can complement experimental research and guide chemical design.

 

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