CompBiochBiophLab / sbm-openmmLinks
Python library to run structure based model (SBM) simulations using the OpenMM toolkit
☆23Updated 3 years ago
Alternatives and similar repositories for sbm-openmm
Users that are interested in sbm-openmm are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆44Updated 3 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆40Updated 2 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Updated 8 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 5 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆28Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 3 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- MMTSB Tool Set☆32Updated last week
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆45Updated 2 weeks ago
- ☆21Updated 11 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆62Updated 2 weeks ago
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- This script makes a cyclic peptide or cyclic nucleotide topology file for GROMACS out of (specially prepared) linear molecule topology fi…☆14Updated 5 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last month
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆23Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 weeks ago
- ☆33Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- ☆22Updated 2 years ago