osita-sunday-nnyigide / Pras_ServerLinks
Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by amide-amide interactions of the backbone
☆28Updated 2 months ago
Alternatives and similar repositories for Pras_Server
Users that are interested in Pras_Server are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- Fully automated high-throughput MD pipeline☆81Updated last month
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆45Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- ☆18Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
- ☆30Updated 2 years ago
- Molecular Dynamics for Experimentalists☆63Updated 2 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- Weighted Ensemble Data Analysis and Plotting☆24Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 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 4 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 5 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated last week
- Free Parametrization for Small Molecules☆47Updated 2 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 10 months ago