molecular dynamics simulations

Molecular dynamics simulations involve computing the behavior and interactions of atoms and molecules over time, modeling the physical movements of particles in a system. In AI, these simulations can serve as data for training models in fields like drug discovery or material science.

3 papers

Learning conformational ensembles of proteins based on backbone geometry
ProteinConformers: Benchmark Dataset for Simulating Protein Conformational Landscape Diversity and Plausibility
Uncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design