dongdawn / rid
rid
☆20Updated 3 years ago
Alternatives and similar repositories for rid:
Users that are interested in rid are comparing it to the libraries listed below
- ☆69Updated 8 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆45Updated this week
- Trusted force field files for gromacs☆46Updated 4 months ago
- ☆25Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆22Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆42Updated 10 months ago
- an ultra-fast and accurate program for deterministic protein sidechain packing☆29Updated last month
- ☆11Updated 9 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆16Updated this week
- ☆28Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 4 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- The official repository of Uni-pKa☆48Updated 3 months ago
- Convert coarse-grained protein structure to all-atom model☆37Updated 9 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆67Updated 2 months ago
- ☆43Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆55Updated 3 weeks ago
- ☆39Updated 8 months ago
- The public versio☆48Updated last year
- ☆45Updated 4 years ago
- ☆21Updated 7 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆52Updated 2 months ago