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  1. Free energy perturbation calculations for Hv1 protein

    Jupyter Notebook

  2. Miscellaneous scripts for research / data analysis using Python, OpenEye Python Toolkit, VMD/Tcl, or Grace.


  3. 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…

    Jupyter Notebook 1 3

  4. Adaptive biasing force (ABF) & umbrella sampling (US) simulations to calculate membrane permeability

    Jupyter Notebook 1

  5. Compare molecular structures after energy minimization in various force fields.

    Python 3 4

  6. Compute dihedral scan in some molecule, such as to compare an MM force field to QM results.


511 contributions in the last year

Mar Apr May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Mon Wed Fri
Activity overview
Contributed to vtlim/off_psi4, vtlim/misc, vtlim/Hv1 and 5 other repositories

Contribution activity

March 2019

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