Tinker: Software Tools for Molecular Design

An interoperable Python framework for biomolecular simulation.

An open source Python framework for transition interface and path sampling calculations.

Code and resources for the EPSRC BioSimSpace project.

Sire Molecular Simulations Framework

Tinker-GPU: Next Generation of Tinker with GPU Support

A bare metal Python library for building and manipulating protein molecular structures

Simulation of cryo-EM ensemble data from atomic models of molecules exhibiting continuous motions

Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.

De novo cyclic protein polypeptide design using reinforcement learning.

ABC-Laboratory is a prototypical simulation software calculating the fluorescence or absorption of different 'biomolecules'. It uses the Godot Game Engive (v.3) and is the result of my Bachelor Hands-on / internship.

Tools for data generation and data analysis for the eLife research article - "The solubility product extends the buffering concept to heterotypic biomolecular condensates"

Python scripts for the application of dissipation-corrected targeted molecular dynamics analysis.

A collection of scripts and software to assist with biomolecular simulation in our laboratory

Relative Principle Components Analysis (RPCA)