Structural factors affecting 13C NMR chemical shifts of cellulose: a computational study by Yang, Hui, Wang, Tuo, Oehme, Daniel, Petridis, Loukas, Hong, Mei, Kubicki, James D.

“…Using density functional theory (DFT) methods and structures produced from classical molecular dynamics simulations, we investigated how the following four factors affect 13C NMR chemical shifts in cellulose: conformations of exocyclic groups at C6 (tg, gt and gg), H2O molecules H-bonded on the surface of the microfibril, glycosidic bond angles (Φ, Ψ) and the distances between H4 and HO3 atoms. …”
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Discovery of Interstellar trans -cyanovinylacetylene (HC ≡ CCH = CHC ≡ N) and vinylcyanoacetylene (H 2 C = CHC 3 N) in GOTHAM Observations of TMC-1 by Kelvin Lee, Kin Long, Loomis, Ryan A, Burkhardt, Andrew M, Cooke, Ilsa R, Xue, Ci, Siebert, Mark A, Shingledecker, Christopher N, Remijan, Anthony, Charnley, Steven B, McCarthy, Michael C, McGuire, Brett A

“…We provide a discussion on how these species may be formed in TMC-1, with reference to related molecules like vinyl cyanide (CH2 = CHC ≡ N). As part of this discussion, we performed the same analysis for ethyl cyanide (CH3CH2C≡N), the hydrogenation product of CH2=CHC≡N. …”
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Structure and Function of NzeB, a Versatile C–C and C–N Bond-Forming Diketopiperazine Dimerase by Shende, Vikram V, Khatri, Yogan, Newmister, Sean A, Sanders, Jacob N, Lindovska, Petra, Yu, Fengan, Doyon, Tyler J, Kim, Justin, Houk, KN, Movassaghi, Mohammad, Sherman, David H

“…The dimeric diketopiperazine (DKPs) alkaloids are a diverse family of natural products (NPs) whose unique structural architectures and biological activities have inspired the development of new synthetic methodologies to access these molecules. However, catalyst-controlled methods that enable the selective formation of constitutional and stereoisomeric dimers from a single monomer are lacking. …”
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An Experimental Approach to Inform Venus Astrobiology Mission Design and Science Objectives by Duzdevich, Daniel, Petkowski, Janusz J., Bains, William, Cleaves, H. James, Carr, Christopher E., Borowska, Ewa I., Azua-Bustos, Armando, Cable, Morgan L., Dorrington, Graham E., Grinspoon, David H., Ligterink, Niels F. W., Riedo, Andreas, Wurz, Peter, Seager, Sara

“…We highlight several specific examples, including the study of organic chemistry under extreme conditions, and harnessing the fluorescent properties of molecules to make a variety of otherwise challenging measurements.…”
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7.345 The War on Superbugs: Antibiotic Development and the Emergence of Drug-Resistant Bacteria, Fall 2015 by Silverman, Julie M, Musial-Siwek, Monika

“…Bacteria and fungi have produced antibiotics, small molecules that can prevent the growth of or kill bacteria by inhibiting essential biological pathways, as a defense mechanism long before humans walked the earth. …”
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A haem-sequestering plant peptide promotes iron uptake in symbiotic bacteria by Sankari, Siva, Babu, Vignesh MP, Bian, Ke, Alhhazmi, Areej, Andorfer, Mary C, Avalos, Dante M, Smith, Tyler A, Yoon, Kwan, Drennan, Catherine L, Yaffe, Michael B, Lourido, Sebastian, Walker, Graham C

“…Using a variety of spectroscopic, biophysical and biochemical techniques, we show here that the most extensively characterized NCR peptide, 24 amino acid NCR247, binds haem with nanomolar affinity. Bound haem molecules and their iron are initially made biologically inaccessible through the formation of hexamers (6 haem/6 NCR247) and then higher-order complexes. …”
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Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie’s 15-Year Parallel Library Data Set by Raghavan, Priyanka, Rago, Alexander J, Verma, Pritha, Hassan, Majdi M, Goshu, Gashaw M, Dombrowski, Amanda W, Pandey, Abhishek, Coley, Connor W, Wang, Ying

“…The yield prediction model was used to select similar monomers predicted to have higher yields, resulting in greater synthesis efficiency of relevant drug-like molecules.…”
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Human microRNA target analysis and gene ontology clustering by GOmir, a novel stand-alone application by Roubelakis, Maria G., Zotos, Pantelis, Papachristoudis, Georgios, Michalopoulos, Ioannis, Pappa, Kalliopi I., Anagnou, Nicholas P., Kossida, Sophia

“…Background: microRNAs (miRNAs) are single-stranded RNA molecules of about 20–23 nucleotides length found in a wide variety of organisms. miRNAs regulate gene expression, by interacting with target mRNAs at specific sites in order to induce cleavage of the message or inhibit translation. …”
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Human microRNA target analysis and gene ontology clustering by GOmir, a novel stand-alone application by Roubelakis, Maria G., Zotos, Pantelis, Papachristoudis, Georgios, Michalopoulos, Ioannis, Pappa, Kalliopi I., Anagnou, Nicholas P., Kossida, Sophia

“…microRNAs (miRNAs) are single-stranded RNA molecules of about 20–23 nucleotides length found in a wide variety of organisms. miRNAs regulate gene expression, by interacting with target mRNAs at specific sites in order to induce cleavage of the message or inhibit translation. …”
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Cell Surface Conjugation of Sialyl Lewis X Induces a Rolling Response for Mesenchymal Stem Cells by Karp, Jeffrey Michael, Sarkar, Debanjan, Spelke, Dawn P., Vemula, Praveen

“…MSCs home at a low efficiency due to the lack of relevant adhesion molecules on their surface. We have engineered the surface of the MSCs with the sialyl Lewis[superscript x] (SLeX) moiety, found on the surfaces of leukocytes representing the active site of the P-selectin glycoprotein ligand (PSGL-1) for inducing rolling response as the first step in the homing process which involves reversible, adhesive interactions between glycoprotein receptors on specific circulating cells and ligands expressed on the surface of the vascular endothelium. …”
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Self-assembling peptide hydrogels modulate in vitro chondrogenesis of bovine bone marrow stromal cells by Kopesky, Paul Wayne, Vanderploeg, Eric J., Sandy, John S., Kurz, Bodo, Grodzinsky, Alan J.

“…BMSCs in all three hydrogels underwent transforming growth factor-β1-mediated [factor beta 1-mediated] chondrogenesis as demonstrated by comparable gene expression and biosynthesis of extracellular matrix molecules. Expression of an osteogenic marker was unchanged, and an adipogenic marker was suppressed by transforming growth factor-β1 [factor beta 1] in all hydrogels. …”
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Developing a multiscale, multi-resolution agent-based brain tumor model by graphics processing units by Zhang, Le, Jiang, Beini, Wu, Yukun, Strouthos, Costas, Su, Jing, Zhou, Xiaobo, Sun, Phillip Zhe

“…Moreover, multiscale analysis makes it possible to explore the molecules that play important roles in determining the cellular phenotypic switches that in turn drive the whole GBM expansion. …”
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Coupled Growth and Division of Model Protocell Membranes by Zhu, Ting, Szostak, Jack W.

“…We show that model protocells can proceed through multiple cycles of reproduction. Encapsulated RNA molecules, representing a primitive genome, are distributed to the daughter vesicles. …”
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Bioinspired Multivalent DNA Network for Capture and Release of Cells by Zhao, Weian, Cui, Cheryl, Bose, Suman, Guo, Dagang, Shen, Chong, Wong, Wesley P., Halvorsen, Ken, Farokhzad, Omid C., Teo, Grace Sock Leng, Phillips, Joseph A., Dorfman, David M., Karnik, Rohit, Karp, Jeffrey Michael

“…Capture and isolation of flowing cells and particulates from body fluids has enormous implications in diagnosis, monitoring, and drug testing, yet monovalent adhesion molecules used for this purpose result in inefficient cell capture and difficulty in retrieving the captured cells. …”
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Diagnostic power of diffuse reflectance spectroscopy for targeted detection of breast lesions with microcalcifications by Soares, Jaqueline S., Barman, Ishan, Dingari, Narahara Chari, Volynskaya, Zoya, Liu, Wendy, Klein, Nina, Plecha, Donna, Dasari, Ramachandra Rao, Fitzmaurice, Maryann, Volynskaya, Zoya

“…Here, we introduce an approach based on diffuse reflectance spectroscopy for detection of microcalcifications that focuses on variations in optical absorption stemming from the calcified clusters and the associated cross-linking molecules. In this study, diffuse reflectance spectra are acquired ex vivo from 203 sites in fresh biopsy tissue cores from 23 patients undergoing stereotactic breast needle biopsies. …”
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Redox, haem and CO in enzymatic catalysis and regulation by Ragsdale, Stephen W., Yi, Li, Bender, Güneş, Gupta, Nirupama, Kung, Yan, Yan, Lifen, Stich, Troy A., Doukov, Tzanko I., Leichert, Lars, Jenkins, Paul M., Bianchetti, Christopher M., George, Simon J., Cramer, Stephen P., Britt, R. David, Jakob, Ursula, Martens, Jeffrey R., Phillips, George N., Drennan, Catherine L

“…Recent studies with HO2 (haem oxygenase-2), a K+ ion channel (the BK channel) and a nuclear receptor (Rev-Erb) demonstrate that this mode of regulation involves a thiol–disulfide redox switch that regulates haem binding and that gas signalling molecules (CO and NO) modulate the effect of haem.…”
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Probing the tumor microenvironment: collection and induction by Williams, James K., Padgen, Michael R., Wang, Yarong, Entenberg, David, Gertler, Frank, Condeelis, John S., Castracane, James

“…When the device is implanted in the tumor, the hydrogel will swell and release these entrapped molecules, forming a gradient. Validation of the device has been performed in vitro using epidermal growth factor (EGF) and Mena[subscript INV], a highly invasive, rat mammary adenocarcinoma cell line. …”
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Chirped-pulse millimeter-wave spectroscopy: Spectrum, dynamics, and manipulation of Rydberg–Rydberg transitions by Colombo, Anthony P., Zhou, Yan, Prozument, Kirill, Coy, Stephen L., Field, Robert W.

“…The application of the CPmmW technique to transitions between Rydberg states of molecules is discussed.…”
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Reactive nitrogen species regulate autophagy through ATM-AMPK-TSC2-mediated suppression of mTORC1 by Trudel, Laura J., Wogan, Gerald N., Tripathi, Durga N., Chowdhury, Rajdeep, Tee, Andrew R., Slack, Rebecca S., Walker, Cheryl Lyn

“…Reactive intermediates such as reactive nitrogen species play essential roles in the cell as signaling molecules but, in excess, constitute a major source of cellular damage. …”
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Human TRiC complex purified from HeLa cells contains all eight CCT subunits and is active in vitro by Knee, Kelly M., Sergeeva, Oksana Andrei, King, Jonathan Alan

“…In addition to suppressing off-pathway aggregation, TRiC was able to assist the refolding of the crystallin molecules, an activity not found with the lens chaperone, α-crystallin. …”
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