THGLab / CSpredLinks
UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.
☆23Updated 5 months ago
Alternatives and similar repositories for CSpred
Users that are interested in CSpred are comparing it to the libraries listed below
Sorting:
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 6 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆28Updated this week
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆25Updated 2 months ago
- Adding hydrogens to molecular models☆51Updated this week
- ☆69Updated last year
- ☆78Updated last month
- Force Fields☆66Updated 10 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month
- ☆31Updated 2 years ago
- mdml: Deep Learning for Molecular Simulations☆47Updated 6 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆45Updated last week
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆41Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 weeks ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- ☆39Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 6 months ago
- ☆19Updated 6 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- ☆47Updated 5 years ago
- ☆26Updated 2 years ago
- ☆34Updated last year
- ☆34Updated 2 years ago