CBDD / pyMDmix
☆13Updated last year
Alternatives and similar repositories for pyMDmix:
Users that are interested in pyMDmix are comparing it to the libraries listed below
- ☆25Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆27Updated 9 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 10 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆46Updated 4 months ago
- ☆34Updated last year
- ☆17Updated last year
- ☆43Updated 3 years ago
- ☆45Updated 4 years ago
- ☆15Updated 8 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- A collections of scripts for working molecular dynamics simulations☆42Updated 10 months ago
- ☆51Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆50Updated 2 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 5 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 7 months ago
- ☆26Updated this week
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last month