Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27026
Abstract: We report major algorithmic improvements of the UNRES package for physics‐based coarse‐grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to… read more here.
Keywords: grained simulations; parallel implementation; optimization parallel; implementation unres ... See more keywords
A Theoretical Model for Global Optimization of Parallel Algorithms
Sign Up to like & getrecommendations! Published in 2021 at "Mathematics"
DOI: 10.3390/math9141685
Abstract: With the quickly evolving hardware landscape of high-performance computing (HPC) and its increasing specialization, the implementation of efficient software applications becomes more challenging. This is especially prevalent for domain scientists and may hinder the advances… read more here.
Keywords: model; optimization parallel; global optimization; model global ... See more keywords