Publications

esencia: A Case Study on Reinterpreting an Interactive Art and Science Installation Based on a Real-Time Atomic Physics Engine

AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems

The emerging potential of interactive virtual reality in drug discovery

Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics

Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

AutoMeKin2021: An open-source program for automated reaction discovery

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

Interactive molecular dynamics in virtual reality (iMD-VR) is an effective tool for flexible substrate and inhibitor docking to the SARS-CoV-2 main protease

Training atomic neural networks using fragment-based data generated in virtual reality

Transient cavity dynamics and divergence from the Stokes–Einstein equation in organic aerosol

Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

Training Neural Nets to Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

IMPRESSION–prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy