Dec 21, 2018 · We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid ...
HTBAC captures the workflow logic of binding affinity calculation protocols using existing RCT tools. Initially, we designed HTBAC to implement a single binding ...
Dec 21, 2018 · We introduce the High-throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block approach in order to attain both workflow flexibility and ...
Dive into the research topics of 'High-throughput binding affinity calculations at extreme scales'. Together they form a unique fingerprint. Sort by; Weight ...
To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the High-throughput ...
Jan 8, 2018 · To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the ...
The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such ...
High-throughput binding affinity calculations at extreme scales. https://doi.org/10.1186/s12859-018-2506-6 · Full text. Journal: BMC Bioinformatics, 2018 ...
We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid time-to-solution ...
HTBAC enables rapid, accurate, scalable, reliable and adaptive free energy-based binding affinity calculations.
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