log-md / logmdLinks
☆67Updated 7 months ago
Alternatives and similar repositories for logmd
Users that are interested in logmd are comparing it to the libraries listed below
Sorting:
- Ligand-Protein Interaction Mapping☆67Updated 7 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆112Updated last year
- ☆69Updated last year
- mdml: Deep Learning for Molecular Simulations☆47Updated 6 months ago
- ☆75Updated 2 months ago
- Fully automated high-throughput MD pipeline☆84Updated 3 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 5 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆90Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆72Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated last month
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- ☆98Updated 9 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆156Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- Force Fields☆66Updated 10 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last week
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆94Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆176Updated 2 months ago
- ☆45Updated 2 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated 2 months ago
- ☆91Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated last month
- A python module to plot secondary structure schemes☆25Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago