keisuke-yanagisawa / exprorerView external linksLinks
EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
☆11Jul 28, 2022Updated 3 years ago
Alternatives and similar repositories for exprorer
Users that are interested in exprorer are comparing it to the libraries listed below
Sorting:
- ☆10Nov 23, 2018Updated 7 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 31, 2025Updated 10 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆14Jul 7, 2025Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated this week
- ☆37Oct 20, 2022Updated 3 years ago
- ☆20Jul 3, 2024Updated last year
- Code used to mine surfaces.☆28Feb 23, 2025Updated 11 months ago
- Datagrok repository for ADMET property evaluation☆28Feb 21, 2025Updated 11 months ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Dec 17, 2025Updated 2 months ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- ☆41Jan 15, 2026Updated last month
- ☆31Jan 26, 2026Updated 3 weeks ago
- ☆66Feb 16, 2021Updated 5 years ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Repo contains source code of the SurfaceID paper☆27Mar 13, 2024Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 3 months ago
- ☆25Jan 16, 2024Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆80Apr 6, 2025Updated 10 months ago
- ☆38Aug 11, 2023Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Sep 24, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆32Apr 9, 2024Updated last year
- ☆41Nov 2, 2024Updated last year
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Updated this week
- Introduction to Python3☆11Oct 26, 2020Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago