Molecular Mechanic

Molecular mechanics (MM) aims to computationally model the interactions within and between molecules, enabling simulations of complex systems like proteins and drugs. Current research focuses on improving both the accuracy and speed of MM through machine learning (ML) approaches, employing architectures like graph neural networks and transformers to predict MM parameters or directly model energy landscapes. These advancements are crucial for accelerating biomolecular simulations, enhancing drug discovery efforts, and providing deeper insights into the relationships between molecular structure, dynamics, and function.