docking

Cyclic-peptide - protein complexes benchmark and associated scripts and data

A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

Dataset of the "Integrative Modeling of Membrane-associated Protein Assemblies" manuscript

Scripts for molecular docking

LightDock Protein-Protein Benchmark 5 Data

The necessary files to automatically set up dual monitors when docking my Thinkpad T430.

Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study

Este pipeline consiste em um conjunto de scripts desenvolvidos para realizar docking proteína–proteína, iniciando a partir de estruturas geradas no CHARMM (via VMOD) até a obtenção de soluções de docking clusterizadas e ordenadas por energia.