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Free energy perturbation calculations for Hv1 protein
Miscellaneous scripts for research / data analysis using Python, OpenEye Python Toolkit, VMD/Tcl, or Grace.
Quanformer is a Python-based pipeline for generating conformers, preparing quantum mechanical (QM) calculations, and processing QM results for a set of molecules and their conformers. *** This repo…
Adaptive biasing force (ABF) & umbrella sampling (US) simulations to calculate membrane permeability
Compare molecular structures after energy minimization in various force fields.
Exploring the planar or pyramidal nature of conjugated nitrogens
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