Publications

2017

Fernando Luís Barroso da Silva and Donal MacKernan, “Benchmarking a Fast Proton Titration Scheme in Implicit Solvent for Biomolecular Simulations”, J. Chem. Theory Comput. 2017
DOI: 10.1021/acs.jctc.6b01114
Zenodo access

Christian Krekeler and Luigi Delle Site, “Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids”, Phys. Chem. Chem. Phys. 2017, 19, 4701-4709
DOI: 10.1039/C6CP07489H
Zenodo access

Christoph Junghans, Animesh Agarwal and Luigi Delle Site, “Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique”, Comput. Phys. Commun. 2017
DOI: http://dx.doi.org/10.1016/j.cpc.2017.01.030
Zenodo access

Share