mqcomplab / MDANCE
MDANCE is a flexible n-ary clustering package for all applications.
☆43Updated this week
Related projects ⓘ
Alternatives and complementary repositories for MDANCE
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated this week
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- ☆64Updated 10 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- ☆29Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆32Updated this week
- Accurate prediction of protein pKa with representation learning☆41Updated 8 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆43Updated 3 weeks ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated 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…☆30Updated 9 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- ☆33Updated 8 months ago
- ☆26Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- ☆33Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆56Updated 9 months ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆14Updated last year
- ☆27Updated 5 months ago
- ☆26Updated 10 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago