Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

MiR-18a affected C2C12 myoblasts proliferation.

<p>(A) qPCR analysis of expression of miR-18a in C2C12 myoblasts transfected with miR-18a mimics or NC for 36 h. n = 3, biological samples. **, p < 0.01. (B) Flow cytometry was used to analyze the percentage of cells in the G0/G1, S, and G2/M phases. n = 3, biological samples. *, p < 0.05. (C) C2C12 cells were stained with BrdU. The scale bar represents 50 μm. Six images were quantitated for each group and the percentage of BrdU⁺ C2C12 cells was showed (right). **, p < 0.01.</p

Fgf1 participated in C2C12 cells proliferation.

<p>(A) The relative expression level of Fgf1 during differentiation analyzed by qPCR and normalized to the GAPDH transcript level. The values are the mean SEM (n = 3, biological samples). **, p < 0.01. GM: growth medium for 1 day; DM: differentiation medium for 5 days. (B) Measurement of Fgf1 from cardiotoxin-injected tibialis anterior muscle. Fgf1 was measured as in (A) by qPCR. n = 3, biological samples. *, p < 0.05. d, day(s). (C) The expression analysis of Fgf1 in C2C12 transfected with si-Fgf1 A-C or NC. GAPDH served as an internal normalized reference. Data were shown as the means ± SEM (n = 3, biological samples). *, p < 0.05. (D-E) Flow cytometry was used to analyze the percentage of cells in the G0/G1, S, and G2/M phases. n = 3, biological samples. *, p < 0.05; **, p < 0.01.</p

DataSheet1_Circulating Natural Autoantibodies to HER2-Derived Peptides Performed Antitumor Effects on Oral Squamous Cell Carcinoma.docx

Natural autoantibodies play a crucial role in destruction of malignant tumors due to immune surveillance function. Epidermal growth factor receptor 2 (HER2) has been found to be highly expressed in a variety of epithelial tumors including oral squamous cell carcinoma (OSCC). The present study was thus undertaken to investigate the effect of anti-HER2 natural autoantibodies on OSCC. Compared with cancer-adjacent tissues, cancer tissues from OSCC patients exhibited higher HER2 expression especially in those with middle & advanced stage OSCC. Plasma anti-HER2 IgG levels examined with an enzyme-linked immunosorbent assay (ELISA) developed in-house showed differences between control subjects, individuals with oral benign tumor and patients with OSCC. In addition, anti-HER2 IgG-abundant plasma was screened from healthy donors to treat OSCC cells and to prepare for anti-HER2 intravenous immunoglobulin (IVIg). Both anti-HER2 IgG-abundant plasma and anti-HER2 IVIg could significantly inhibit proliferation and invasion of OSCC cells by inducing the apoptosis, and also regulate apoptosis-associated factors and epithelial-mesenchymal transition (EMT), respectively. Besides, the complement-dependent cytotoxicity (CDC) pathway was likely to contribute to the anti-HER2 IgG mediated inhibition of OSCC cells. After the HER2 gene was knocked down with HER2-specific siRNAs, the inhibitory effects on OSCC cell proliferation and apoptotic induction faded away. In conclusion, human plasma IgG, or IVIg against HER2 may be a promising agent for anti-OSCC therapy.</p

The function of miR-18 was related to Fgf1.

<p>Flow cytometry was used to analyze the percentage of cells in the G0/G1, S, and G2/M phases. n = 3, biological samples. *, p < 0.05; **, p < 0.01.</p

Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H2, OH + HO2, and H2O/TiO2(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%–80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed

Fgf1 is a direct target gene of miR-18a.

<p>(A) The seed region of miR-18a and the seed-recognition site in the Fgf1 3′UTR are indicated in bold, and all of the nucleotides in the seed recognition sites are conserved in several species. Hsa, <i>Homo sapiens</i>; Ptr, <i>Pan troglodytes</i>; <i>Rhesus</i>, <i>Macaca mulatta</i>; Tbe, treeshrew; Mmu, <i>Mus musculus</i>. (B) A schematic of the Fgf1 3’UTR and mutant Fgf1 3’UTR sequences. (C) Relative luciferase activity detected after co-transfection of HEK293T cells with miR-18a mimics or NC and psiCHECK2^TM vectors. The values are the mean ± SEM. (n = 3, biological samples). **, p < 0.01. (D) ELISA showed the relative protein level of Fgf1 in C2C12 cells transfected with miR-18a mimics or NC. The total protein concentration served as the internal normalized reference. (n = 10, biological samples). *, p < 0.05.</p

MiR-18a affected primary myoblasts and RD cells proliferation.

<p>(A) Flow cytometry was used to analyze the percentage of cells in the G0/G1, S, and G2/M phases. n = 3, biological samples. **, p < 0.01. (B) The expression analysis for CCND1 and CDK6 in primary myoblasts transfected with miR-18a mimics or NC. GAPDH was used as an internal normalized reference. Data were shown as the means ± SEM (n = 4, biological samples). **, p < 0.01. (C) Western blot data showed the protein level of CCND1 and CDK6 in primary myoblasts transfected with miR-18a mimics or NC. Tubulin served as the internal normalized reference. (D) Flow cytometry was used to analyze the percentage of cells in the G0/G1, S, and G2/M phases. n = 3, biological samples. *, p < 0.05. (E) The expression analysis for CCND1 and CDK6 in RD cells transfected with miR-18a mimics or NC. GAPDH was used as an internal normalized reference. Data were shown as the means ± SEM (n = 4, biological samples). **, p < 0.01. (F) Western blot data showed the protein level of CCND1 and CDK6 in RD cells transfected with miR-18a mimics or NC. Tubulin served as the internal normalized reference.</p

MiR-18a participates in myogenesis.

<p>(A) A heat map of significantly differentially expressed miRNAs relative to proliferating C2C12 cells. Yellow and blue represent increased and decreased expression levels, respectively. G: growth medium; D: differentiation medium for 5 days. No.1-3: various biological repetitions. (B) C2C12 myoblasts were induced to differentiate up to 5 days in differentiation medium and, at the indicated times, the relative expression of miR-18a was analyzed using qPCR with U6 small nuclear RNA as an internal reference for normalization. The values are the mean ± SEM (n = 3, biological samples). **, p < 0.01. GM: growth medium for 1 day; DM: differentiation medium for 5 days. (C) C2C12 myoblasts were induced to differentiate up to 7 days in differentiation medium and, at the indicated times, the relative expression of miR-18a was analyzed using qPCR with U6 small nuclear RNA as an internal reference for normalization. The values are the mean ± SEM (n = 3, biological samples). GM: growth medium for 1 day; DM: differentiation medium. d, day(s). (D) miR-18a levels from cardiotoxin-injected tibialis anterior muscle. MiR-18a was measured as in (B) by qPCR. n = 3 mice. *, p < 0.05; **, p < 0.01.</p