Low-cost host-guest conformer generation
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Updated
Feb 29, 2024 - Python
Low-cost host-guest conformer generation
This repo is designed to give initial files to perform Funnel metadynamics as described in the paper Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics (https://link.springer.com/article/10.1007/s10822-016-9948-6)
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