Exploring O2 Diffusion in A-Type Cytochrome c Oxidases: Molecular Dynamics Simulations Uncover Two Alternative Channels towards the Binuclear Site. - A. Sofia F. Oliveira; João M. Damas; António M. Baptista; Cláudio M. Soares (PLoS Comput. Biol., 2014)

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. - Raimondas Galvelis; Stefan Doerr; João M. Damas; Matt J. Harvey; Gianni De Fabritiis (J. Chem. Inf. Model., 2019)