☆16Dec 24, 2016Updated 9 years ago
Alternatives and similar repositories for alchemical-setup
Users that are interested in alchemical-setup are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Alchemical mutation scoring map☆45Oct 26, 2026Updated last week
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated last year
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆17Apr 19, 2017Updated 9 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- ☆11Jun 13, 2023Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 5 years ago
- ☆24Jan 16, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- ☆13Nov 26, 2024Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 4 years ago
- ☆32Jul 8, 2026Updated 3 months ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 10 years ago
- ☆57May 20, 2025Updated last year
- ☆14Nov 11, 2024Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Cheminformatic analysis of small molecule type drugs in DrugBank for their ability to form nanoparticles with indocyanine dyes.☆11Apr 30, 2018Updated 8 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Feb 11, 2021Updated 5 years ago
- ☆20Jul 14, 2022Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Oct 21, 2026Updated last week
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 6 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆98Mar 2, 2023Updated 3 years ago
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Contains scripts and data for the perses barnase barstar paper☆11Feb 14, 2024Updated 2 years ago