Lemkul-Lab / gmx_tutorials_jpcbLinks
Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
☆24Updated last year
Alternatives and similar repositories for gmx_tutorials_jpcb
Users that are interested in gmx_tutorials_jpcb are comparing it to the libraries listed below
Sorting:
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last month
- Molecular Dynamics for Experimentalists☆63Updated last month
- ☆69Updated last year
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- ☆34Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆45Updated 2 weeks ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 4 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated 2 weeks ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 3 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- A python module to plot secondary structure schemes☆25Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated last week
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆54Updated 3 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated last week
- Quick mapping of Uniprot sequences to PDB structures☆35Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆59Updated this week
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆76Updated 7 months ago
- ☆30Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆30Updated 11 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 5 months ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆24Updated last week
- Analysis of non-covalent interactions in MD trajectories☆64Updated 10 months ago
- ☆76Updated 3 weeks ago
- ☆68Updated 2 years ago
- mdml: Deep Learning for Molecular Simulations☆47Updated 5 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 3 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year