hugecadd / PiViewerLinks
PiViewer: an open-source tool for automated detection and display of pi-pi interactions
☆14Updated 7 years ago
Alternatives and similar repositories for PiViewer
Users that are interested in PiViewer are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 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 5 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆18Updated 4 years 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
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Updated 8 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- Fully automated high-throughput MD pipeline☆88Updated last week
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆34Updated last year
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆17Updated 3 years ago
- ☆25Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- ☆70Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated last month
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Updated 2 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 8 months ago
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Updated 7 months ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 7 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆33Updated last month
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 9 months ago