Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics
☆16May 7, 2026Updated 2 months ago
Alternatives and similar repositories for FRESEAN-metadynamics
Users that are interested in FRESEAN-metadynamics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆37Oct 14, 2024Updated last year
- Metadiffusion implemented in Boltz-2☆24Feb 23, 2026Updated 4 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆27Aug 15, 2024Updated last year
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆28Jun 8, 2024Updated 2 years ago
- ☆29May 5, 2025Updated last year
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 2 years ago
- ☆18Jan 15, 2026Updated 6 months ago
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- Helper function for Markov State Models☆11Jun 25, 2024Updated 2 years ago
- Neural relational inference for molecular dynamics simulations☆61May 30, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Updated this week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆31Sep 17, 2025Updated 10 months ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- Official open-source of Accurate structure prediction of immune proteins using parameter-efficient transfer learning☆24Mar 19, 2025Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆41Jun 19, 2026Updated last month
- PaCS-Q is a Python toolkit designed to assist with Parallel Cascade Selection simulations (PaCS) for studying protein structural transiti…☆21Apr 30, 2026Updated 2 months ago
- Correlation-based feature selection of Molecular Dynamics simulations☆29Jun 25, 2026Updated 3 weeks ago
- ☆13Sep 29, 2023Updated 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.
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆42Oct 9, 2024Updated last year
- ☆20Nov 10, 2021Updated 4 years ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 5 years ago
- A Python package to manage protein design workflows on computing clusters and local machines. Documentation can be found here: https://pr…☆44Updated this week
- EvolveX, a de novo antibody computational design pipeline.☆24Sep 18, 2025Updated 10 months ago
- ☆18Jun 13, 2025Updated last year
- Fast protein backbone flexibility prediction model☆36Jan 4, 2026Updated 6 months ago
- Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling☆29Jul 6, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆13Jul 17, 2025Updated last year
- Code for deep learning guided design of dynamic proteins☆33Jul 16, 2024Updated 2 years ago
- ☆50Sep 5, 2024Updated last year
- MD_quick_plot helps you plot MD simulation data figures using structural and trajectory files. Compatible formats include GROMACS, AMBER,…☆24May 25, 2026Updated last month
- Flexibility-conditioned protein structure design☆36Mar 10, 2026Updated 4 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Apr 6, 2026Updated 3 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year