MauriceKarrenbrock / HPC_Drug
A middleware python tool for computational drug discovery on HPC architectures
☆9Updated last year
Alternatives and similar repositories for HPC_Drug
Users that are interested in HPC_Drug are comparing it to the libraries listed below
Sorting:
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- A tutorials suite for BioSimSpace.☆25Updated last week
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- ☆25Updated 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…☆31Updated last month
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 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.☆48Updated last month
- ☆28Updated last week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 6 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆26Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated this week
- ☆27Updated this week
- ☆13Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- ☆34Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last week
- A collections of scripts for working molecular dynamics simulations☆43Updated 11 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months 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