Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.
Large scale simulations made simple.
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Some practical theoretic background needed for running MD simulations
The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh
A sleek, ever-evolving hub where code meets creativity—hosting experiments, projects, and vibes. Built with simplicity, deployed with GitHub Pages, and sprinkled with late-night CSS magic. Fork it, break it, or just enjoy the view. 🚀
Supporting information for Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces
Reproduction data for paper "Spin Valley Dynamics Entangled with Optical Fields, Phonons, and Spin-Orbit Coupling in Monolayer MoSe2" at https://onlinelibrary.wiley.com/doi/10.1002/adom.202403069
Patch to implement periodic boundary conditions in the for the "Interactive Molecular Dynamics" tool written by Daniel V. Schroeder.
Presentation of the miniMD cluster testing app (french)
This my personal website
Sitio web responsivo de prueba para la empresa "Fruta & Fruto" -Recetas fáciles ricas y rápidas-.Realizado con modelo de Figma
scalable C++ and python binding framework for Scientific Computing and Machine Learning
This repository provides a comprehensive module on structural biology and drug discovery, covering protein structure, docking, and drug design. It runs on Google Cloud Platform using Jupyter notebooks and includes tools like PyMOL and AutoDock.
Package for parallel molecular dynamics and Monte Carlo simulations, openGL visualization, Qt4 visual data analysis
Lesson material that doesn't fit into the other modules