Gabe da Hora, Ph.D. - Computational Chemist | Expert in Biophysical Chemistry

Scripts related to the pMMO hexameric array project

Generalized HLDA python script

This script checks the ring of a lasso peptide and checks if it is a lasso or tadpole. If it is a lasso, it checks if it right handed or left handed.

This repository has files for the Well-Tempered Metadynamics simulation of lasso peptides using HLDA CVs.

This repository has a Python script to calculate the total probability and deltaG between basins in the PMF

Converts PQBQT from Autodock Vina to PDB format

Here I will add bash scripts to use with Amber/cpptraj