IEEE

Molecular Dynamics-Powered Hierarchical Geometric Deep Learning Framework for Protein-Ligand Interaction

Abstract: Accurate prediction of the drug binding between proteins and ligands can significantly advance the development of structure-based drug design. Recent advances have shown great potential in ...
IEEE

Efficient Quantum-Mechanics-Based Molecular Dynamics Through Machine Learning-Driven Density Functional Theory Hamiltonian

Abstract: Ab-initio molecular dynamics (AIMD) is widely adopted for its high accuracy in semiconductor device and materials modeling, as it captures atomistic defect dynamics, interface phenomena, and ...
GitHub

An HF's Smolagent to automate molecular dynamics simulations using GROMACS.

Please open an issue for new requirements, provide feedback, spread the word and leave a star if you like it. Molecular dynamics (MD) is a computer simulation technique used to study the physical ...