Created by: June Alexis A. Santos
As a graduate school requirement for my thesis entitled
Molecular Dynamics of SARS-CoV-2 Omicron Variants from Philippine Isolates against Hesperidin as an Emerging Spike Protein Inhibitor
MS - Chemistry
Adamson University
This repository contains necessary files to be used for the following:
- Python Scripts for SWISS-MODEL expasy submission query
- Bash scripts for Automatic FOLDx modelling
- Algorithm for automated molecular docking of models and hesperidin using AutoDock Tools CLI
- FOLDx Modelling configuration file templates
- SLURM Submit algorithm for COARE HPC computing
- MD Parameter files (.mdp) for Thermostat, Barostat, and MDRUN files
Please take note that all scripts could be subjected for further debugging and scrutiny. The scripts are written
from preliminary use case and could encounter bugs during the conduct of this research.
June Alexis A. Santos
Research Adviser: Sir. Arturo Gaitano III, R.Ch., M.Sc.
Research Co-Adviser: Dr. Searle Aichelle Duay DOST Advanced Science and Technology Institute