5 Result(s)

Article

A Machinability Assessment of the Novel Application of Field-Assisted Sintering Technology to Diffusion Bond (FAST-DB) and Functionally Grade Dissimilar Nickel-Based Superalloys

This work presents an alternative processing route to the conventional powder HIP—forge route for Nickel-based superalloys. Demonstrating how the field-assisted sintering technology (FAST) process can be explo...

Samuel Lister, Oliver Levano Blanch… in Metallurgical and Materials Transactions A (2023)

Article

Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease

We present several workflows for protein-ligand docking and free energy calculation for use in the workflow management system Galaxy. The workflows are composed of several widely used open-source tools, includ...

Simon Bray, Tim Dudgeon, Rachael Skyner, Rolf Backofen… in Journal of Cheminformatics (2022)

Article

Ready-to-use public infrastructure for global SARS-CoV-2 monitoring

Wolfgang Maier, Simon Bray, Marius van den Beek, Dave Bouvier… in Nature Biotechnology (2021)

Article

Multisecond ligand dissociation dynamics from atomistic simulations

Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the predicti...

Steffen Wolf, Benjamin Lickert, Simon Bray, Gerhard Stock in Nature Communications (2020)