A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
☆13Mar 7, 2025Updated last year
Alternatives and similar repositories for Gervasio-Protein-Dynamics
Users that are interested in Gervasio-Protein-Dynamics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆34Jun 9, 2026Updated 3 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 4 months ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆15Sep 18, 2023Updated 2 years ago
- ☆15Sep 27, 2024Updated last year
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 2 months ago
- ☆12May 3, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- ☆23Dec 11, 2024Updated last year
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Updated this week
- ☆11Sep 2, 2024Updated 2 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- Prediction of Protein-Small molecule binding affinities☆22Oct 1, 2025Updated 11 months ago
- ☆13Dec 29, 2022Updated 3 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆21Oct 19, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Code for deep learning guided design of dynamic proteins☆35Jul 16, 2024Updated 2 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Jan 21, 2026Updated 7 months ago
- Molecular docking with Alchemical Interaction Grids☆32Nov 6, 2025Updated 10 months ago
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 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.
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆11Oct 18, 2019Updated 6 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jun 15, 2026Updated 2 months ago