Integrated python suite to simulate fragmentation of non-covalent clusters in soft-ionisation mass spectrometry.
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Updated
Apr 18, 2024 - Python
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conformational-sampling
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Input files for self-rbfe
enhanced-sampling alchemical-free-energy-calculations metadynamics-simulations rbfe conformational-sampling relative-binding alchemical-transfer-method
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Updated
Oct 19, 2023 - R
A user-friendly application for precise conformation sampling
machine-learning computational-chemistry python-application workflow-automation autonomy molecular-modeling ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling
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Updated
Dec 13, 2024
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