A Python package for calculating X-ray diffraction (XRD) and ultrafast electron diffraction (UED) signals from molecular geometries and trajectories using the ...

Predicting the material stability is essential for accelerating the discovery of advanced materials in renewable energy, aerospace, and catalysis. Traditional approaches, such as Density Functional ...

When activated by glutamate, AMPA receptor at excitatory synapses allow positively charged ions to cross the membrane of neurons in the vertebrate brain. Influx of sodium, potassium, and calcium is ...

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Acquired resistance to drugs that modulate specific protein functions, such as the human proteasome, presents a significant challenge in targeted therapies. This underscores the importance of devising ...

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Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. In this paper, we propose an improved excitation generation algorithm for the full ...

Adenosine triphosphate (ATP), the energy currency of living cells, is synthesized by ATP synthase. We show how the membrane potential created by oxidizing food stuff in mitochondria drives the ...