Foly93 / MD_FromBasicsToApplicationLinks
Elaborate Tutorial for Teaching Molecular Dynamics directed to university students in their graduate program. The course is designed to be finished within one semester, but can be completed within a couple of weeks technically speaking.
☆32Updated 4 months ago
Alternatives and similar repositories for MD_FromBasicsToApplication
Users that are interested in MD_FromBasicsToApplication are comparing it to the libraries listed below
Sorting:
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Updated last week
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- Compilation of chemoinformatics and machine learning techniques☆62Updated 6 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆159Updated last week
- A meticulously curated resource list focused on computational methods for drug discovery.☆94Updated 2 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 8 months ago
- PandaDock: A Physics-Based Molecular Docking using Python☆94Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆31Updated last week
- Molecular Dynamics for Experimentalists☆65Updated 2 months ago
- ☆65Updated 6 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 9 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆69Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆72Updated 2 years ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆72Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- Google Colaboratory Notebooks for Computational Biochemistry☆21Updated 7 months ago
- Creating machine learning algorithms from scratch☆19Updated 9 months ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated last week
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- Free Energy Landscape analysis tool.☆28Updated 11 months ago
- Ligand-Protein Interaction Mapping☆75Updated 9 months ago