Scripts developed to facilitate and analyze the functionalization of Cellulose nanocrystals and pABA ligands. There are additional scripts included for regular molecular dynamic simulations use.
The aim of this project is to group all the scripts used to functionalize cellulose nanocrystals for molecular dynamics simulations. Scripts are written in Python 2.4 and 3.7. Many of them depend on wolffia (https://github.com/compMathUPRH/wolffia). The goal of this work is to study the interaction between pABA functionalized crystals and selected proteins by means of molecular dynamics simulations using NAMD2.
To run these scripts you will need to clone wolffia from https://github.com/compMathUPRH/wolffia and export the path to the location of this project. To run wolffia in Ubuntu you will need to install:
sudo apt-get install python python-qt4-gl python-qwt5-qt4 pyqt4-dev-tools python-openbabel python-networkx python-opengl sshpass
Description in progress.
Description in progress.
Description in progress.
Description in progress.
Description in progress.
Jordan Alexis Caraballo-Vega - University of Puerto Rico at Humacao Jose O. Sotero-Esteva - University of Puerto Rico at Humacao
This work is being sponsored by UPRH-PENN Partnership for Research and Education in Materials, University of Puerto Rico at Humacao. Special thanks to professors Ezio Fasoli (Chemistry UPRH), Jose O. Sotero-Esteva (Mathematics UPRH), and Preston Moore (UPENN) for their continued contributions to this work.