NMR Chemical Shifts from Molecular Dynamics Simulation
☆15Sep 17, 2021Updated 4 years ago
Alternatives and similar repositories for MD2NMR
Users that are interested in MD2NMR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Aug 5, 2023Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- A software suite for automatic treatment, analysis and plotting of large and multivariable datasets of bioNMR peaklists.☆12Apr 17, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆14Sep 24, 2022Updated 3 years ago
- ☆12Apr 21, 2026Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆34Jun 9, 2026Updated last month
- Tools, tutorials, and wiki for GROMACS☆21Jul 21, 2020Updated 6 years ago
- Official Edison Lab toolboxes and scripts for analyzing metabolomics data.☆14Mar 8, 2023Updated 3 years ago
- Chemical Identification from images using a CNN☆12Sep 14, 2022Updated 3 years ago
- Monadic Error Handling for Python☆13Aug 29, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Fitting for XPS (x-ray photoelectron spectra) (rewrite of schachmett/xpl)☆12Jul 6, 2023Updated 3 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Fast protein backbone flexibility prediction model☆36Jan 4, 2026Updated 6 months ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- ☆14Sep 4, 2021Updated 4 years ago
- ☆18Aug 28, 2025Updated 10 months ago
- Count rings in a undirected graph.☆18May 6, 2023Updated 3 years ago
- Files and utilities for protein-emoji☆26Nov 4, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 4 years ago
- An introduction to importing, visualizing, and analyzing climate data in MATLAB.☆22Jun 8, 2026Updated last month
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- A scaffolded project involving pulling and installing a Live Task and using MATLAB and Python in combination to access and analyze data f…☆28May 5, 2026Updated 2 months ago
- software used in paper "Antibody interface prediction with 3D Zernike descriptors and SVM"☆13Mar 28, 2021Updated 5 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- ☆13May 24, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- ☆15Feb 27, 2026Updated 4 months ago
- Longxing Cao's Contact Molecular Surface without pyrosetta☆15May 24, 2026Updated 2 months ago
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated 3 months ago
- ☆12Jun 24, 2021Updated 5 years ago
- Imperial Chemistry department's introduction to programming using Python☆11Jun 7, 2025Updated last year
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago