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mlmm-toolkit is a Python CLI toolkit for analyzing reaction mechanisms in enzyme complexes with ML/MM, an ONIOM combination of machine-learning interatomic potentials (MLIPs) and molecular mechanics (
Developer toolsPython · C++GitHub @t-0hmuraOnlineOwner unconfirmed
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Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
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mlmm-toolkit: An End-to-End ML/MM ONIOM Platform for Automated Enzymatic Reaction Mechanism Analysis
mlmm-toolkit is a Python CLI toolkit for analyzing reaction mechanisms in enzyme complexes with ML/MM, an ONIOM combination of machine-learning interatomic potentials (MLIPs) and molecular mechanics (MM), starting from PDB/mmCIF structures. It replaces the QM region of conventional QM/MM with a machine-learning interatomic potential (MLIP, default: UMA) while keeping the surrounding protein under an analytical Amber force field (hessian_ff).Read the full README ↗The full README is unavailable right now. Read it at the original link. The saved excerpt is shown below.
mlmm-toolkit: An End-to-End ML/MM ONIOM Platform for Automated Enzymatic Reaction Mechanism Analysis
mlmm-toolkit is a Python CLI toolkit for analyzing reaction mechanisms in enzyme complexes with ML/MM, an ONIOM combination of machine-learning interatomic potentials (MLIPs) and molecular mechanics (MM), starting from PDB/mmCIF structures. It replaces the QM region of conventional QM/MM with a machine-learning interatomic potential (MLIP, default: UMA) while keeping the surrounding protein under an analytical Amber force field (hessian_ff).Read the full README ↗