Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding : density functional and ONIOM study and principal component analysis by Treesuwan, Witcha, Hirao, Hajime, Morokuma, Keiji, Hannongbua, Supa

“…Lys296, Tyr268, Thr118 and Ala117 were identified as key residues in the binding site. …”
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Multi-site benchmark classification of major depressive disorder using machine learning on cortical and subcortical measures by Belov, Vladimir, Erwin-Grabner, Tracy, Aghajani, Moji, Aleman, Andre, Amod, Alyssa R., Basgoze, Zeynep, Benedetti, Francesco, Besteher, Bianca, Bülow, Robin, Ching, Christopher R. K., Connolly, Colm G., Cullen, Kathryn, Davey, Christopher G., Dima, Danai, Dols, Annemiek, Evans, Jennifer W., Fu, Cynthia H. Y., Gonul, Ali Saffet, Gotlib, Ian H., Grabe, Hans J., Groenewold, Nynke, Hamilton, J. Paul, Harrison, Ben J., Ho, Tiffany C., Mwangi, Benson, Jaworska, Natalia, Jahanshad, Neda, Klimes-Dougan, Bonnie, Koopowitz, Sheri-Michelle, Lancaster, Thomas, Li, Meng, Linden, David E. J., MacMaster, Frank P., Mehler, David M. A., Melloni, Elisa, Mueller, Bryon A., Ojha, Amar, Oudega, Mardien L., Penninx, Brenda W. J. H., Poletti, Sara, Pomarol-Clotet, Edith, Portella, Maria J., Pozzi, Elena, Reneman, Liesbeth, Sacchet, Matthew D., Sämann, Philipp G., Schrantee, Anouk, Sim, Kang, Soares, Jair C., Stein, Dan J., Thomopoulos, Sophia I., Uyar-Demir, Aslihan, van der Wee, Nic J. A., van der Werff, Steven J. A., Völzke, Henry, Whittle, Sarah, Wittfeld, Katharina, Wright, Margaret J., Wu, Mon-Ju, Yang, Tony T., Zarate, Carlos, Veltman, Dick J., Schmaal, Lianne, Thompson, Paul M., Goya-Maldonado, Roberto

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Label-free surfaced enhanced raman spectroscopic analysis of polyamines for skin diagnostics by Teo, Valerie Xinhui

“…Their respective spectra were subsequently analysed via Non-Negative Least Squares (NNLS) for spectral unmixing after pre-processing and Principal Component Analysis (PCA)/Principal Component Analysis-Linear Discriminant Analysis (PCA-LDA) for classification. …”
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