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Molecular Dynamics

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.

GitHub: https://github.com/topics/molecular-dynamics
Wikipedia: https://en.wikipedia.org/wiki/Molecular_dynamics
Related Topics: computational-chemistry, computational-biology, computational-physics,
Aliases: molecular-dynamics-simulation,
Last updated: 2025-01-05 00:19:22 UTC
JSON Representation

https://github.com/peppone98/mpro_h164n

Project of the Computational Biophysics exam @Unitn. We simulated the SARS-CoV-2 main protease Mpro with the H164N mutation in complex with two CG-376 ligands

biophysics gromacs molecular-dynamics python sars-cov-2

Last synced: 28 Dec 2024

Molecular Dynamics Awesome Lists

awesome-python-chemistry 149 best-of-atomistic-machine-learning 294 Awesome-Graph-Research-ICML2024 295 awesome-ai4molconformation-md 254

Molecular Dynamics Categories

GNN Theories 112 Interatomic Potentials (ML-IAP) 78 Representation Learning 52 Scene Graphs 41 General Tools 39 Language Models 27 Simulations 22 General Chemistry 19 Representation Engineering 19 Community resources 19 Datasets 17 Molecular Dynamics 16 Casual Discovery and Graphs 16 Generative Models 15 Reviews 15 GNN Applications 13 Mathematical tools 13 Universal Potentials 13 Visualization 12 Density functional theory (ML-DFT) 11