LQCT / MDScanLinks
An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics
☆17Updated 3 years ago
Alternatives and similar repositories for MDScan
Users that are interested in MDScan are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 years ago
- A tutorials suite for BioSimSpace.☆33Updated 2 months ago
- ☆41Updated last year
- ☆30Updated 3 weeks ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆34Updated last month
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- ☆15Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 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
- Free Parametrization for Small Molecules☆50Updated 3 months ago
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- ☆44Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated 3 weeks ago
- ☆13Updated 5 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- Computation of the drug-target relative residence times from RAMD simulations☆20Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 7 months ago
- Deep Boosted Molecular Dynamics☆13Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 3 months ago
- ☆35Updated last year