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of 1 498
pro vyhledávání: '"P. Piaggi"'
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external potential to accelerate them is a popular approach to address this probl
Externí odkaz:
http://arxiv.org/abs/2410.18019
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential energy surfac
Externí odkaz:
http://arxiv.org/abs/2409.18562
Autor:
Zhang, Chunyi, Andrade, Marcos Calegari, Goldsmith, Zachary K., Raman, Abhinav S., Li, Yifan, Piaggi, Pablo, Wu, Xifan, Car, Roberto, Selloni, Annabella
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory and experi
Externí odkaz:
http://arxiv.org/abs/2404.00167
Akademický článek
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Publikováno v:
J. Chem. Phys. 159, 114502 (2023)
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral fou
Externí odkaz:
http://arxiv.org/abs/2306.06746
Autor:
Piaggi, Pablo M., Selloni, Annabella, Panagiotopoulos, Athanassios Z., Car, Roberto, Debenedetti, Pablo G.
Publikováno v:
Faraday Discuss., 2024, Advance Article
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles
Externí odkaz:
http://arxiv.org/abs/2305.10255
Publikováno v:
J. Chem. Phys. 159, 054502 (2023)
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive experimental evidence. Pioneering work by Mishima and Stanley [Nature
Externí odkaz:
http://arxiv.org/abs/2302.08540
Autor:
Gartner III, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G.
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluat
Externí odkaz:
http://arxiv.org/abs/2208.13633
Publikováno v:
Frontiers in Nutrition, Vol 11 (2024)
IntroductionHistorically, secular and seasonal trend analyses have been examined using self-report measures of intake. Rarely are objective measures and known determinants of dietary intake used in these analyses. Our objective was to quantify the se
Externí odkaz:
https://doaj.org/article/e4c6bfc367d643df975421df70ef6911
Autor:
Vojtěch Škop, Naili Liu, Cuiying Xiao, Emma Stinson, Kong Y. Chen, Kevin D. Hall, Paolo Piaggi, Oksana Gavrilova, Marc L. Reitman
Publikováno v:
Molecular Metabolism, Vol 84, Iss , Pp 101946- (2024)
Our circadian world shapes much of metabolic physiology. In mice ∼40% of the light and ∼80% of the dark phase time is characterized by bouts of increased energy expenditure (EE). These ultradian bouts have a higher body temperature (Tb) and therm
Externí odkaz:
https://doaj.org/article/623d031681324e7cb1d82d3498049f9d