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Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schr\'odinger Materials Science Suite

Autor: Fonari, Alexandr, Agarwal, Garvit, Tiwari, Subodh C., Brock, Casey N., Gavartin, Jacob, Halls, Mathew D.

Publikováno v: Comput. Mater. Sci., 244, 113188 (2024)

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and stability issues

Externí odkaz: http://arxiv.org/abs/2406.17510

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Akademický článek

Phenotype driven molecular genetic test recommendation for diagnosing pediatric rare disorders

Autor: Fangyi Chen, Priyanka Ahimaz, Quan M. Nguyen, Rachel Lewis, Wendy K. Chung, Casey N. Ta, Katherine M. Szigety, Sarah E. Sheppard, Ian M. Campbell, Kai Wang, Chunhua Weng, Cong Liu

Publikováno v: npj Digital Medicine, Vol 7, Iss 1, Pp 1-12 (2024)

Abstract Patients with rare diseases often experience prolonged diagnostic delays. Ordering appropriate genetic tests is crucial yet challenging, especially for general pediatricians without genetic expertise. Recent American College of Medical Genet

Externí odkaz: https://doaj.org/article/6b71b191111b487db60456a1fed57c16

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Akademický článek

Bacterial cell surface characterization by phage display coupled to high-throughput sequencing

Autor: Casey N. Grun, Ruchi Jain, Maren Schniederberend, Charles B. Shoemaker, Bryce Nelson, Barbara I. Kazmierczak

Publikováno v: Nature Communications, Vol 15, Iss 1, Pp 1-19 (2024)

Abstract The remarkable capacity of bacteria to adapt in response to selective pressures drives antimicrobial resistance. Pseudomonas aeruginosa illustrates this point, establishing chronic infections during which it evolves to survive antimicrobials

Externí odkaz: https://doaj.org/article/91d8ca830418492ca5ea623789ee28ba

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Akademický článek

Modern broiler chickens exhibit a differential gastrointestinal immune and metabolic response to repeated CpG injection relative to a 1950s heritage broiler breed

Autor: Bridget A. Aylward, Casey N. Johnson, Famatta Perry, Rose Whelan, Ryan J. Arsenault

Publikováno v: Frontiers in Physiology, Vol 15 (2024)

The Athens Canadian Random Bred (ACRB) heritage broiler breed, which has not been selectively bred since the 1950s, is a point of comparison to the modern-day broiler and could highlight potential genetic-derived differences in immune responses. To o

Externí odkaz: https://doaj.org/article/38f05e67fca74915a55eab588cc8256c

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