One of the most famous performance models used in HPC is the Roofline model. During courses I was asked often how to derive empirical Roofline models with LIKWID. An empirical Roofline model presents ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...

Department of Chemical and Process Engineering, University of Surrey, Guildford GU27XH, U.K.. Unilever R&D Colworth, Unilever, Sharnbrook MK441LQ, U.K..

Comparative protein structure modeling predicts the three-dimensional structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure ...

Microsomal prostaglandin E 2 synthase type 1 (mPGES-1) is responsible for the formation of the potent lipid mediator prostaglandin E 2 under proinflammatory conditions, and this enzyme has received ...

Single-particle reconstruction of molecules from cryo-electron microscopy projections is a field of structure research whose applications are currently proliferating. Following this approach, ...

The software is written in C++ to try and get a degree of flexibility in the models that can be used without a serious performance hit. This was difficult to do in MATLAB as users who have tried ...