MiaoLab20 / DBMDLinks
Deep Boosted Molecular Dynamics
☆13Updated last year
Alternatives and similar repositories for DBMD
Users that are interested in DBMD are comparing it to the libraries listed below
Sorting:
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆17Updated 3 years ago
- Free Parametrization for Small Molecules☆50Updated 3 months ago
- ☆13Updated 5 months ago
- ☆32Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆34Updated last month
- ☆15Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- ☆25Updated 2 years ago
- ☆35Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- ☆41Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 8 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last week
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Force Fields☆66Updated 11 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last week
- ☆30Updated 3 weeks ago
- A tutorials suite for BioSimSpace.☆33Updated 2 months ago