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31 results

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Page 1
CLIFF: A component-based, machine-learned, intermolecular force field.
Schriber JB, Nascimento DR, Koutsoukas A, Spronk SA, Cheney DL, Sherrill CD. Schriber JB, et al. J Chem Phys. 2021 May 14;154(18):184110. doi: 10.1063/5.0042989. J Chem Phys. 2021. PMID: 34241025
The CLIFF uses functional forms corresponding to electrostatic, exchange-repulsion, induction/polarization, and London dispersion components in SAPT. ...The CLIFF achieves mean absolute errors (MAEs) no worse than 0.70 kcal mol(-1) in both total and component energi …
The CLIFF uses functional forms corresponding to electrostatic, exchange-repulsion, induction/polarization, and London dispersion com …
Critical fragility in sociotechnical systems.
Moran J, Pijpers FP, Weitzel U, Bouchaud JP, Panja D. Moran J, et al. Proc Natl Acad Sci U S A. 2025 Mar 4;122(9):e2415139122. doi: 10.1073/pnas.2415139122. Epub 2025 Feb 25. Proc Natl Acad Sci U S A. 2025. PMID: 39999175 Free PMC article.
We point out that a variety of incentives, often reinforced by competitive pressures, prompt system operators to myopically optimize for efficiencies, running the risk of inadvertently taking timeliness to the limit of its operational performance, correspondingly making the syste …
We point out that a variety of incentives, often reinforced by competitive pressures, prompt system operators to myopically optimize for eff …
Topical Antioxidant Cocoa Polyphenol Skin Penetration.
Draelos ZD, Draelos MM, Feng S, Madera Z, Chen M. Draelos ZD, et al. J Cosmet Dermatol. 2024 Dec;23(12):4072-4076. doi: 10.1111/jocd.16637. Epub 2024 Oct 21. J Cosmet Dermatol. 2024. PMID: 39429210 Free PMC article.
A 6% aqueous cocoa powder solution was prepared and applied to two randomized designated spots on the left forearm. 2 cc of the solution was applied under a -inch gauze square covered with plastic wrap and held in place with a Coban dressing. ...
A 6% aqueous cocoa powder solution was prepared and applied to two randomized designated spots on the left forearm. 2 cc of the solut …
Distinct responses to rare codons in select Drosophila tissues.
Allen SR, Stewart RK, Rogers M, Ruiz IJ, Cohen E, Laederach A, Counter CM, Sawyer JK, Fox DT. Allen SR, et al. Elife. 2022 May 6;11:e76893. doi: 10.7554/eLife.76893. Elife. 2022. PMID: 35522036 Free PMC article.
Here, we use codon-modified reporters to perform an organism-wide screen in Drosophila melanogaster for distinct tissue responses to codon usage bias. These reporters reveal a cliff-like decline of protein expression near the limit of rare codon usage in endogenously expre …
Here, we use codon-modified reporters to perform an organism-wide screen in Drosophila melanogaster for distinct tissue responses to codon u …
Efficacy of a Cognitive Behavioral Intervention for the Prevention of Depression in Nonprofessional Caregivers Administered through a Smartphone App: A Randomized Controlled Trial.
Vázquez FL, Blanco V, Hita I, Torres ÁJ, Otero P, Páramo M, Salmerón M. Vázquez FL, et al. J Clin Med. 2023 Sep 9;12(18):5872. doi: 10.3390/jcm12185872. J Clin Med. 2023. PMID: 37762813 Free PMC article.
One hundred and seventy-five caregivers were randomly assigned to either an app-based cognitive behavioral intervention (CBIA), the CBIA intervention plus a telephone conference call (CBIA + CC), or an attention control group (ACG). At post-intervention, the incidence of d …
One hundred and seventy-five caregivers were randomly assigned to either an app-based cognitive behavioral intervention (CBIA), the CBIA int …
2-Phenoxy-3-Trichloromethylquinoxalines Are Antiplasmodial Derivatives with Activity against the Apicoplast of Plasmodium falciparum.
Amrane D, Arnold CS, Hutter S, Sanz-Serrano J, Collia M, Azqueta A, Paloque L, Cohen A, Amanzougaghene N, Tajeri S, Franetich JF, Mazier D, Benoit-Vical F, Verhaeghe P, Azas N, Vanelle P, Botté C, Primas N. Amrane D, et al. Pharmaceuticals (Basel). 2021 Jul 26;14(8):724. doi: 10.3390/ph14080724. Pharmaceuticals (Basel). 2021. PMID: 34451821 Free PMC article.
The biological evaluation highlighted a hit compound (3i) with a potent PfK1 EC(50) value of 0.2 M and a HepG2 CC(50) value of 32 M (Selectivity index = 160). Nitro-containing (3i) was not genotoxic, both in the Ames test and in vitro comet assay. Activity cliffs we …
The biological evaluation highlighted a hit compound (3i) with a potent PfK1 EC(50) value of 0.2 M and a HepG2 CC(50) value of 32 M ( …
Effects of the ABCB1 c.3435C>T (rs1045642) Polymorphism on Heat Pain Perception in Opioid-Free Adults With Chronic Pain.
Hooten WM, Hu D, Cunningham JM. Hooten WM, et al. Anesth Analg. 2021 Oct 1;133(4):1028-1035. doi: 10.1213/ANE.0000000000005629. Anesth Analg. 2021. PMID: 34153010
The polymorphism was analyzed with nonparametric tests using a dominant (cytosine-cytosine [CC] versus cytosine-thymine [CT] + thymine-thymine [TT]) and recessive (CC + CT versus TT) model of allele effects. ...Standardized values of HP threshold were significantly …
The polymorphism was analyzed with nonparametric tests using a dominant (cytosine-cytosine [CC] versus cytosine-thymine [CT] + thymin …
31 results