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Quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method

The three-dimensional structures of biological macromolecules such as proteins and nucleic acids are crucial for understanding their functions. These structures can be determined experimentally using X-ray crystallography,...

Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases

Structural state distributions of experimental kinase structures and AlphaFold2 predicted modelsThe conformational change of a protein structure could be an obstacle to SBVS. The active site of...

Predicting non-responders to lifestyle intervention in prediabetes: a machine learning approach

Sources of data and participantsThe database used for developing the predictive algorithm was the International Center for the Assessment of Nutritional Status (ICANS, University of Milan, Milan,...

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Rat poison is moving up through food chains, threatening carnivores around the world

Rats thrive around humans, for good reason: They feed off crops and garbage and readily adapt to many settings, from farms to the world's...

New mechanism to cool buildings while saving energy

With temperatures rising globally, the need for more sustainable cooling options is also growing. Researchers at UCLA and their colleagues have now found an...

This deal brings one of our favorite air purifiers to its lowest-ever price

Take advantage of the quiet summer season and snap up a deal on one of the best air purifiers. Our favorite budget all-rounder, the...

Defects tune the acidic strength of amorphous aluminosilicates

To investigate our hypothesis, we employed nanosponges of ‘acidic aluminosilicates’ (AAS)47. We then artificially introduced and controlled the oxygen vacancy sites in AAS using...

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