Code to generate randomised initial periodic molecular structure with 2 molecule types for MD simulations
-
Updated
Jun 24, 2023 - C++
Code to generate randomised initial periodic molecular structure with 2 molecule types for MD simulations
Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.
Modelling and Optimization of Models with a focus on Healthcare and Biological Networks
a 2D classical molecular dynamics simulation written in python3.
Column density of interstellar CO from gas temperature
Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation
Porous biochar molcular models created with Virtual Atom approach, representative of woody biochars produced at 600-650C.
Molecular modeling repo for projects and publications from the schurerlab
Scientific posters for conferences and workshops.
Моделирование системы Леннарда-Джонса в ячейке 10х10х10 атомов
Simple Simulation Engine computational chemistry
Setup and running scripts for RNA modeling with Rosetta (mirror of github.com/fdsteffen/rosettascripts)
Git repo for the paper "Physics-constrained predictive molecular latent space discovery with graph scattering variational autoencoder."
Recurrent Units-based Molecular Modeling
BeerMol is a small Python script to display the molecule in real time during quantum chemical calculation.
A suite of tools to help with molecular simulations/analysis
To identify the lowest (relatively) energy docking sites for a particular ligand using one-dimensional search.
Решение задачи предсказывания свойств сложной смеси по данным SMILES в рамках хакатона "Нефтекод" 2024
⚡ A repository containing research outputs from my computational chemistry Honours project.
Add a description, image, and links to the molecular-modeling topic page so that developers can more easily learn about it.
To associate your repository with the molecular-modeling topic, visit your repo's landing page and select "manage topics."