Search Results for "md"
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Showing 3 open source projects for "md"
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1
BioEmu
Inference code for scalable emulation of protein equilibrium ensembles
...To reconstruct the side-chains, several tools are available. As an example, we interface with HPacker to conduct side-chain reconstruction and also provide basic tooling for running a short molecular dynamics (MD) equilibration. -
2
DB-GPT
Revolutionizing Database Interactions with Private LLM Technology
DB-GPT is an experimental open-source project that uses localized GPT large models to interact with your data and environment. With this solution, you can be assured that there is no risk of data leakage, and your data is 100% private and secure. -
3
ProtPOS
Prediction of PROTtein Preferred Orientation on a Surface
...It searches quickly for the low energy protein poses in all translational and rotational degrees of freedom of the protein with respect to the surface using particle swarm optimization. Each successful run returns the lowest energy orientation of the protein on the surface in PDB format, which is readily used for MD simulations. ProtPOS is implemented in Python, making use of the PyMOL library for generating protein conformations and calling GROMACS externally to calculate protein-surface interaction energies. https://cbbio.online/software/protpos/
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