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Host-guest binding calculations in OpenFF Evaluator

descriptionPublicationkeyboard_double_arrow_right Presentation , Other literature type 30 Apr 2020 English Publisher:Zenodo
Authors: Setiadi, Jeffry;

doi: 10.5281/zenodo.3779488 , 10.5281/zenodo.3779487

Host-guest binding calculations in OpenFF Evaluator

Abstract

This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: Current status of pAPRika integration with OpenFF evaluator.

Related Organizations
Keywords

OpenFF Evaluator, pAPRika, free energy calculations, Open Force Field Initiative, host-guest systems, attach-pull-release

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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