Part 1 of a two-part themed issue resulting from papers originally submitted to the CompBioMed Conference 2019 has recently been published with many open source articles.
The issue opens with an introduction by CompBioMed 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
https://doi.org/10.1098/rsfs.2019.0128
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces
Gerhard König and Sereina Riniker
https://doi.org/10.1098/rsfs.2019.0121
How quickly can we predict trimethoprim resistance using alchemical free energy methods?
Philip W. Fowler
https://doi.org/10.1098/rsfs.2019.0141
Large-scale binding affinity calculations on commodity compute clouds
S. J. Zasada, D. W. Wright and P. V. Coveney
https://doi.org/10.1098/rsfs.2019.0133
Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada and Peter V. Coveney
https://doi.org/10.1098/rsfs.2020.0007
The influence of base pair tautomerism on single point mutations in aqueous DNA
A. Gheorghiu, P. V. Coveney and A. A. Arabi
https://doi.org/10.1098/rsfs.2019.0120
Quantum computing using continuous-time evolution
Viv Kendon
https://doi.org/10.1098/rsfs.2019.0143
Educating and engaging new communities of practice with high performance computing through the integration of teaching and research
Andrea Townsend-Nicholson
https://doi.org/10.1098/rsfs.2020.0003
Part 2 of the themed issue, on Organs and Systems, will be published on 11 December 2020
Full information can be found here
