qusers / qligfepLinks
☆53Updated 4 months ago
Alternatives and similar repositories for qligfep
Users that are interested in qligfep are comparing it to the libraries listed below
Sorting:
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- ☆25Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆39Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆28Updated 5 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- Fully automated high-throughput MD pipeline☆79Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆67Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 9 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 5 months ago
- Trusted force field files for gromacs☆60Updated 11 months ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆59Updated 7 months ago
- ☆76Updated 2 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- ☆44Updated 3 years ago
- Accurate prediction of protein pKa with representation learning☆43Updated 7 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆51Updated 4 months ago