Pinned Repositories
absolv_test
Trying out absolv
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
autodock_vina
A fork of AutoDock Vina (http://vina.scripps.edu). Updated to boost 1.70. Simplified the build process.
bieniekmateusz.github.io
blog.github.io
fe_input_tests
SOMD and OMMT starting files
fegrow-case-sarscov2-3toR
RBFE input files for the reproduction of the study case sarscov2-3toR in rgroup package.
pymol-mdanalysis
Exploratory PyMOL-MDAnalysis molecular visualization system.
Quick-Shortcut
An application that facilitates creating and managing shortcuts in Windows XP
bieniekmateusz's Repositories
bieniekmateusz/pymol-mdanalysis
Exploratory PyMOL-MDAnalysis molecular visualization system.
bieniekmateusz/absolv_test
Trying out absolv
bieniekmateusz/bieniekmateusz.github.io
bieniekmateusz/blog.github.io
bieniekmateusz/fe_input_tests
SOMD and OMMT starting files
bieniekmateusz/fegrow-case-sarscov2-3toR
RBFE input files for the reproduction of the study case sarscov2-3toR in rgroup package.
bieniekmateusz/fegrow-feedstock
A conda-smithy repository for fegrow.
bieniekmateusz/fesetup
A tool for setting up free energy simulations.
bieniekmateusz/forcebalance
Systematic force field optimization.
bieniekmateusz/freesasa-python
FreeSASA Python Module
bieniekmateusz/gal
Google active learning
bieniekmateusz/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
bieniekmateusz/mdscripts
bieniekmateusz/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
bieniekmateusz/openmm-ml
High level API for using machine learning models in OpenMM simulations
bieniekmateusz/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
bieniekmateusz/Protein-ligand-openmm-workflow
Workflow for an MD simulation of a protein-ligand complex in water with openmm
bieniekmateusz/pyDockingOrg
Rewritten version of Matteo Ferla's unofficial python API to SmallWorld
bieniekmateusz/Python_SmallWorld_API
An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
bieniekmateusz/QUBE-SOMD-paper
bieniekmateusz/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
bieniekmateusz/radical.saga
A Light-Weight Access Layer for Distributed Computing Infrastructure and Reference Implementation of the SAGA Python Language Bindings.
bieniekmateusz/Sire
Sire Molecular Simulations Framework
bieniekmateusz/somd-rbfe-protocol
Up to date protocol for preparing and running RBFE simulations (Cole's group)
bieniekmateusz/somd_example
Testing virtual sites
bieniekmateusz/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
bieniekmateusz/supmol
bieniekmateusz/ties20-feedstock
A conda-smithy repository for ties20.
bieniekmateusz/TIES_MD
Python package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
bieniekmateusz/ties_md-feedstock
A conda-smithy repository for ties_md.