We are delighted to announce that part 1 of a two-part themed issue resulting from papers originally submitted to the CompBioMed Conference 2019 has now been published with many articles available for all to read as open source articles, The Royal Society Interface Focus.
Part 2 of the themed issue, on Organs and Systems, will be published on 11 December 2020
Picture featured on the front cover of the journal and taken from the Virtual Humans Film produced by CompBioMed
In this issue you will find an introduction by our Coordinator Prof Peter Coveney, describing the work that has been done and still needs to be done in the field of Computational Biomedicine, and specifically in the area of molecular medicine that this issue deals with.
The other articles are:
Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors
Shunzhou Wan, Andrew Potterton, Fouad S. Husseini, David W. Wright, Alexander Heifetz, Maciej Malawski, Andrea Townsend-Nicholson and Peter V. Coveney
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces
Gerhard König and Sereina Riniker
How quickly can we predict trimethoprim resistance using alchemical free energy methods?
Philip W. Fowler
Large-scale binding affinity calculations on commodity compute clouds
S. J. Zasada, D. W. Wright and P. V. Coveney
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada and Peter V. Coveney
The influence of base pair tautomerism on single point mutations in aqueous DNA
A. Gheorghiu, P. V. Coveney and A. A. Arabi
Educating and engaging new communities of practice with high performance computing through the integration of teaching and research