Deep Boosted Molecular Dynamics
☆13Aug 27, 2024Updated last year
Alternatives and similar repositories for DBMD
Users that are interested in DBMD are comparing it to the libraries listed below
Sorting:
- ☆32Sep 23, 2023Updated 2 years ago
- ☆13Jul 17, 2025Updated 7 months ago
- ☆15Jan 13, 2026Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Jan 6, 2026Updated last month
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆12Aug 18, 2025Updated 6 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago
- ☆21Oct 2, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Examples and data for performing path similarity analysis (PSA).☆17Oct 23, 2015Updated 10 years ago
- TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent s…☆18Oct 27, 2025Updated 4 months ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 4 months ago
- ☆16May 11, 2016Updated 9 years ago
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 4 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Dynamics PyMOL Plugin☆48Apr 19, 2024Updated last year
- Some scripts that I keep using over and over.☆21Jul 5, 2025Updated 7 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆93Jul 16, 2025Updated 7 months ago
- CapsNet for Protein Post-translational Modification site prediction.☆25Nov 20, 2019Updated 6 years ago
- Fast PBC wrapping and unwrapping for VMD☆24Nov 25, 2024Updated last year
- ☆28Jan 9, 2024Updated 2 years ago
- A library to align rigid molecules and clusters☆12Feb 18, 2026Updated last week
- Python Tools for NAMD☆24May 7, 2025Updated 9 months ago
- Free Parametrization for Small Molecules☆50Feb 18, 2026Updated last week
- Implementation for SuperWater☆39Jan 9, 2026Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Protein (.pdb, .cif, .xyz) viewer for iPhone, iPad and Mac, using SwiftUI + Metal.☆29Jun 18, 2024Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 5 months ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆36Apr 25, 2025Updated 10 months ago
- This repository contains the stand-alone tool for MusiteDeep server☆35Dec 5, 2020Updated 5 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 6 months ago
- dMaSIF implementation for google colab☆36Mar 24, 2023Updated 2 years ago
- ParaAntiProt: Paratope Prediction Using Antibody and Protein Language Models☆10Jul 16, 2024Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Nov 25, 2025Updated 3 months ago
- Package to run atomic / molecular Monte Carlo simulations☆21Updated this week