Pinned Repositories
biometall
BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.
esigen
:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
garleek
:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:
gaudi
GaudiMM: A modular optimization platform for molecular design
gaudiview
UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions
gpathfinder
Identification of ligand binding pathways by a multi-objective genetic algorithm
ommprotocol
A command line application to launch molecular dynamics simulations with OpenMM
pychimera
Use UCSF Chimera Python API in a standard interpreter
talaia
Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera
tangram
:black_square_button::atom_symbol: A collection of molecular modelling tools for UCSF Chimera
InsiliChem's Repositories
insilichem/pychimera
Use UCSF Chimera Python API in a standard interpreter
insilichem/ommprotocol
A command line application to launch molecular dynamics simulations with OpenMM
insilichem/gaudi
GaudiMM: A modular optimization platform for molecular design
insilichem/tangram
:black_square_button::atom_symbol: A collection of molecular modelling tools for UCSF Chimera
insilichem/biometall
BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.
insilichem/garleek
:arrow_right_hook: QM/MM interfacing in Python :leftwards_arrow_with_hook:
insilichem/gaudiview
UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions
insilichem/gpathfinder
Identification of ligand binding pathways by a multi-objective genetic algorithm
insilichem/talaia
Simplistic 3D dictionary of amino acids using geometric shapes for UCSF Chimera
insilichem/utils
Collection of scripts used for MD analysis
insilichem/bkchem
Fork for https://gitlab.com/bkchem/bkchem to make it usable with UCSF Chimera
insilichem/scripts
Miscellaneous collection of molecular modelling scripts
insilichem/tangram_nciplot
Setup calculations for NCIPlot and visualize them in UCSF Chimera
insilichem/tangram_subalign
Align two, potentially different, molecules based on partial matches of substructures in UCSF Chimera
insilichem/BioBrigit
BioBrigit: Hybrid machine learning and knowledge-based approach for the prediction of metal diffusion pathways through proteins
insilichem/conda-recipes
Miscelaneous conda recipes needed by our software
insilichem/gaudiviewx
UCSF ChimeraX extension to explore and analyze GaudiMM solutions
insilichem/insilichem.github.io
Old website for InsiliChem - check commit f40387a9bfc03b240a2fbc1b547818ac5698f150
insilichem/tangram_qmsetup
QM and QM/MM calculations setup for UCSF Chimera
insilichem/insilichem_com
InsiliChem website, powered by Hugo and Netlify
insilichem/utils_PsG3Ox
Scripts used to analyze the protein-ligand docking calculations and the MD and GaMD trajectories of the Pseudoarthrobacter siccitolerans Glycoside 3-oxidase (PsGO3x) system
insilichem/catalytic_amyloids
insilichem/cookiecutter-tangram
A cookiecutter template for our set of UCSF Chimera extensions (Tangram)
insilichem/gaudicreate
insilichem/pgaudi
A package for optimize the performance of the GaudiMM suite by external parallelization
insilichem/tangram_snfg
3D implementation of The Symbol Nomenclature For Glycans (SNFG) for UCSF Chimera
insilichem/tangram_taladraw
2D to 3D constructor using BKChem drawing engine
insilichem/tangram_vinarelaunch
Easily relaunch failed AutoDock Vina OPAL jobs from UCSF Chimera
insilichem/utils_PpDyP
Scripts used in pulished papers
insilichem/utils_water_networks
Scripts used for the analysis and data generation of GH3 HvExoI water networks