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Drug Computing ⭐ 131

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Molecular Dynamics Simulation ⭐ 122

Sample codes for my book on molecular dynamics simulation

Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand simulation.

This repository contains the code for simulating the growth of a Biofilm after attachment using Molecular dynamics simulation methods. The project was build as part of the iGEM 2020 Contest. The BiofilmSimulation software can be installed as A python package, documented under https://pypi.org/project/BiofilmSimulation.

Old Lammps Inputs ⭐ 7

LAMMPS tutorials for both beginners and advanced users

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.

Projectraccoon ⭐ 5

Automated construction of atomistic and coarse-grained models in the PDB format for polymer peptide conjugates.

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