Academic literature on the topic 'Conformational analysis'

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Journal articles on the topic "Conformational analysis"

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Yaoita, Yasunori, and Koichi Machida. "Conformational Assignments of Thujopsene and Related Compounds." Natural Product Communications 14, no. 9 (2019): 1934578X1987893. http://dx.doi.org/10.1177/1934578x19878936.

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Conformational analysis suggests that thujopsene (1) can exist as 2 possible conformations, steroidal and nonsteroidal. The conformation of 1 has been investigated using a NMR spectroscopic method. Analyses of the 1H NMR, ROESY, and long-range 1H-1H COSY spectra indicate that 1 exists in a steroidal conformation. Although the conformations of related compounds 2 and 3 were originally assigned as nonsteroidal, careful reexamination of the published NMR data indicates that both compounds exist in a steroidal conformation.
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Thach, Trung Thanh, Donghyuk Shin, Seungsu Han, and Sangho Lee. "New conformations of linear polyubiquitin chains from crystallographic and solution-scattering studies expand the conformational space of polyubiquitin." Acta Crystallographica Section D Structural Biology 72, no. 4 (2016): 524–35. http://dx.doi.org/10.1107/s2059798316001510.

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The conformational flexibility of linkage-specific polyubiquitin chains enables ubiquitylated proteins and their receptors to be involved in a variety of cellular processes. Linear or Met1-linked polyubiquitin chains, associated with nondegradational cellular signalling pathways, have been known to adopt multiple conformations from compact to extended conformations. However, the extent of such conformational flexibility remains open. Here, the crystal structure of linear Ub2was determined in a more compact conformation than that of the previously known structure (PDB entry 3axc). The two struc
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Wu, Shanshan, Tam T. T. N. Nguyen, Olga V. Moroz, et al. "Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis." PeerJ 8 (June 26, 2020): e9408. http://dx.doi.org/10.7717/peerj.9408.

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Background Several examples have emerged of enzymes where slow conformational changes are of key importance for function and where low populated conformations in the resting enzyme resemble the conformations of intermediate states in the catalytic process. Previous work on the subtilisin protease, Savinase, from Bacillus lentus by NMR spectroscopy suggested that this enzyme undergoes slow conformational dynamics around the substrate binding site. However, the functional importance of such dynamics is unknown. Methods Here we have probed the conformational heterogeneity in Savinase by following
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Boldyrev, I. A. "Conformational Diversity of Lipids." JETP Letters 119, no. 7 (2024): 549–55. http://dx.doi.org/10.1134/s0021364023603573.

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The conformational diversity of hydrophobic lipid chains has been studied. The number of possible conformations of a lipid chain, as well as the number of these conformations that can be realized in a real system, has been determined. A set theory approach to the analysis of conformations of lipid molecules has been proposed, and a relation of the sets of conformations realized in a lipid structure to the energy of the system has been introduced. Using the set theory, it has been considered which conformations of hydrophobic lipid chains can be realized in the real system. The notion of the ke
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Frydenvang, K., and B. Jensen. "Conformational analysis of acetylcholine and related choline esters." Acta Crystallographica Section B Structural Science 52, no. 1 (1996): 184–93. http://dx.doi.org/10.1107/s0108768195007567.

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The crystal structures of carbamoylcholine [2-(carbamoyloxy)-N,N,N-trimethylethanaminium] chloride, bromide and iodide, methoxycarbonylcholine [2-(methoxycarbonyloxy)-N,N,N-trimethylethanaminium] iodide, acetylcholine [2-(acetyloxy)-N,N,N-trimethylethanaminium] chloride and succinylcholine { 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)} iodide have been redetermined at 105 K in order to obtain detailed and accurate information on the geometry of choline esters and to elucidate the conformationally dependent changes of geometry. The conformational flexibility and th
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Horta-López, Perla H., Jan Rícny, Benjamín Florán-Garduño та Francisco Garcia-Sierra. "Association of Conformationally Altered Tau with α-1-antichymotrypsin in the Nuclei of Neurons in the Alzheimer's Disease Brain". Journal of Experimental Neurology 4, № 3 (2023): 109–14. http://dx.doi.org/10.33696/neurol.4.080.

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Conformational changes of Tau have been described to occur during its fibrillary and non-fibrillary aggregation inside neurons affected in the brain of Alzheimer’s disease (AD) patients. Two consecutive conformations have been described during the progression of the disease: an early conformation detected with the Alz-50 antibody, recognizing Tau molecules folding its amino terminus over its third repeated domain, and a later conformation involving the bending of the proline-rich region over the third repeated domain. α-1-antichymotrypsin (ACT) is an acute phase serum glycoprotein that is over
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Kecel, Serda, Aysen E. Ozel, Sevim Akyuz, and Sefa Celik. "Conformational analysis and vibrational spectroscopic investigation of L-alanyl-L-glutamine dipeptide." Spectroscopy 24, no. 3-4 (2010): 219–32. http://dx.doi.org/10.1155/2010/917414.

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In this study conformational behavior of anticancer chemotherapy dipeptide Ala-Gln and its dimers have been investigated by molecular mechanic and ab-initio calculations. The calculations on Ala-Gln dipeptide as a function of side chain torsion angles, enable us to determine their energetically preferred conformations. The relative positions of the side chain residues of the stable conformations of dipeptide were obtained, depending on the obtained conformational analysis results. The lowest energy conformation of the dipeptide has been determined by using the Ramachandran maps (Biopolymers6(1
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Gaalswyk, Kari, and Christopher N. Rowley. "An explicit-solvent conformation search method using open software." PeerJ 4 (May 31, 2016): e2088. http://dx.doi.org/10.7717/peerj.2088.

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Computer modeling is a popular tool to identify the most-probable conformers of a molecule. Although the solvent can have a large effect on the stability of a conformation, many popular conformational search methods are only capable of describing molecules in the gas phase or with an implicit solvent model. We have developed a work-flow for performing a conformation search on explicitly-solvated molecules using open source software. This method uses replica exchange molecular dynamics (REMD) to sample the conformational states of the molecule efficiently. Cluster analysis is used to identify t
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Li, Xin, Na Wang, Jinyue Yang, et al. "Molecular conformational evolution mechanism during nucleation of crystals in solution." IUCrJ 7, no. 3 (2020): 542–56. http://dx.doi.org/10.1107/s2052252520004959.

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Nucleation of crystals from solution is fundamental to many natural and industrial processes. In this work, the molecular mechanism of conformational polymorphism nucleation and the links between the molecular conformation in solutions and in crystals were investigated in detail by using 5-nitrofurazone as the model compound. Different polymorphs were prepared, and the conformations in solutions obtained by dissolving different polymorphs were analysed and compared. The solutions of 5-nitrofurazone were proven to contain multiple conformers through quantum chemical computation, Raman spectra a
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Merski, Matthew, Marcus Fischer, Trent E. Balius, Oliv Eidam, and Brian K. Shoichet. "Homologous ligands accommodated by discrete conformations of a buried cavity." Proceedings of the National Academy of Sciences 112, no. 16 (2015): 5039–44. http://dx.doi.org/10.1073/pnas.1500806112.

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Conformational change in protein–ligand complexes is widely modeled, but the protein accommodation expected on binding a congeneric series of ligands has received less attention. Given their use in medicinal chemistry, there are surprisingly few substantial series of congeneric ligand complexes in the Protein Data Bank (PDB). Here we determine the structures of eight alkyl benzenes, in single-methylene increases from benzene to n-hexylbenzene, bound to an enclosed cavity in T4 lysozyme. The volume of the apo cavity suffices to accommodate benzene but, even with toluene, larger cavity conformat
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Dissertations / Theses on the topic "Conformational analysis"

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Smith, Timothy Andrew David. "Conformational analysis studies in NMR spectroscopy." Thesis, University of Liverpool, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243220.

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Howe, T. J. "Conformational interactions involving aromatic rings." Thesis, University of East Anglia, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383728.

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Bacon, John. "Conformational analysis of cyclohexandiols and related compounds." Thesis, University of South Wales, 1987. https://pure.southwales.ac.uk/en/studentthesis/conformational-analysis-of-cyclohexandiols-and-related-compounds(d78175ac-be32-45a5-907a-892feb68c54d).html.

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The conformational equilibria in disubstituted cyclohexanes containing polar groups lead to a diversity of conformational forms. In solution, the conformational preference is shown to be highly dependent upon the nature of the solvent. In the cyclohexandiol series, the formation of intramolecular and intermolecular hydrogen bonds determines the conformational preference with regard to the molecule as a whole and with respect to the rotamer conformation of the hydroxyl groups. Polar solvents capable of hydrogen bonding to the hydroxyl group have been shown to influence the position of equilibri
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Mistry, Jinesh. "Synthesis and conformational analysis of polyarene dendrimers." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/synthesis-and-conformational-analysis-of-polyarene-dendrimers(650b10eb-6afd-471c-b688-5f86ee65f42c).html.

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Polyarene dendrimers with rigid aromatic regions are of interest due to their shape persistent nature. A novel series of G1 dendrimers containing a substituted 1,3-phenyl core are reported and were found to exhibit atropisomerism. This was investigated in the solid state (X ray), in solution (NMR), and via computational studies. The synthesis of fluorinated G1 dendrimers allowed for the analysis of interconversion between conformations via 19F-19F EXSY NMR (exchange spectroscopy). These were shown to exist as two distinct sets of three interconverting atropisomers. Each atropisomer was identif
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Wodtke, Robert, Gloria Ruiz-Gómez, Manuela Kuchar, et al. "Cyclopeptides containing the DEKS motif as conformationally restricted collagen telopeptide analogues: synthesis and conformational analysis." Royal Society of Chemistry, 2015. https://tud.qucosa.de/id/qucosa%3A36280.

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The collagen telopeptides play an important role for lysyl oxidase-mediated crosslinking, a process which is deregulated during tumour progression. The DEKS motif which is located within the N-terminal telopeptide of the α1 chain of type I collagen has been suggested to adopt a βI-turn conformation upon docking to its triple-helical receptor domain, which seems to be critical for lysyl oxidase-catalysed deamination and subsequent crosslinking by Schiff-base formation. Herein, the design and synthesis of cyclic peptides which constrain the DEKS sequence in a β-turn conformation will be describe
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Marchesi, Chiara. "Conformational analysis and absolute configuration of Spiropyrazolones." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amslaurea.unibo.it/13968/.

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The relative configuration of the four stereocenters of spiropyrazolones 1, epi-1 and 2 was determined by NMR-NOE analysis. It turned out that while compound 1 has the 1R*, 2S*, 3R*, 4S* relative configuration, epi-1 is the diastereoisomer at the C-4 (1R*, 2S*, 3R*, 4R* relative configuration). A full conformational analysis was performed by Molecular Mechanics (MMFF field) scan of the potential energy surface, and the best conformations were optimized by DFT calculations, including the effect of the solvent in the calculations. The absolute configuration of the three compounds was then deter
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Genov, Daniel G. "Conformational analysis of 2-hydroxyalkyl phosphoryl compounds." Thesis, Staffordshire University, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.306955.

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Edwards, Wayne Robert. "Conformational analysis of thylakoid lumen precursor proteins." Thesis, University of Warwick, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.367106.

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Combettes, Lorraine Eugenie Aurelie. "Synthesis and conformational analysis of fluorinated pyrrolidines." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:e0fa50a1-5f18-41d5-8cee-d0cb2e0a80de.

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The aim of this thesis was to investigate the synthesis and the conformational analysis of fluorinated pyrrolidines. We focused on two strategies namely, the iodoamination and fluoroamination of fluorinated precursors. Iodoamination Our first approach for the synthesis of fluorinated pyrrolidines relied on the iodocyclisation of allylic fluorides bearing pendant nitrogen nucleophiles. These allylic fluorides were obtained by fluorodesilylation of suitably functionalised allylsilanes. After validation of this methodology, the scope and limitations of the iodoamination were investigated. Further
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Wong, Lilly. "Conformational analysis of C-terminal Src kinase /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2004. http://wwwlib.umi.com/cr/ucsd/fullcit?p3153687.

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Books on the topic "Conformational analysis"

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Polozov, R. V. (Robert Valentinovich), Konoplev, G. G. (Gennadiĭ Grigorʹevich), and Institut biologicheskoĭ fiziki (Akademii͡a nauk SSSR), eds. Neploskoe stroenie aminozameshchennykh azotistykh osnovaniĭ, PCILO konformat͡sionnoe issledovanie. Nauch. t͡sentr biologicheskikh issledovaniĭ AN SSSR, 1989.

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Rasmussen, Kjeld. Potential Energy Functions in Conformational Analysis. Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-45591-9.

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S, Glass Richard, ed. Conformational analysis of medium-sized heterocycles. VCH Publishers, 1988.

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Juaristi, Eusebio. Introduction to stereochemistry and conformational analysis. Wiley, 1991.

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1903-, Arbuzov Boris Aleksandrovich, Vereshchagin A. N. 1938-, and Institut organicheskoĭ i fizicheskoĭ khimii im. A.E. Arbuzova., eds. Konformat͡s︡ionnyĭ analiz uglevodorodov i ikh proizvodnykh. "Nauka", 1990.

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Shevchenko, S. M. Molekula v prostranstve. "Khimii͡a︡," Leningradskoe otd-nie, 1986.

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Skazka, V. S. Sedimentat͡s︡ionno-diffuzionnyĭ analiz polimerov v rastvore: Problemy konformat͡s︡ionnogo analiza makromolekul. Izd-vo Leningradskogo universiteta, 1985.

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Dodziuk, Helena. Modern conformational analysis: Elucidating novel exciting molecular structures. VCH, 1995.

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W, Rabideau Peter, ed. Conformational analysis of cyclohexenes, cyclohexadienes, and related hydroaromatic compounds. VCH, 1989.

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Keresü, G. M. Molecular mechanics and conformational analysis in drug design. Blackwell Science, 1999.

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Book chapters on the topic "Conformational analysis"

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Klebe, Gerhard. "Conformational Analysis." In Drug Design. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_16.

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Eliel, Ernest L. "Conformational Analysis." In Pioneering Ideas for the Physical and Chemical Sciences. Springer US, 1997. http://dx.doi.org/10.1007/978-1-4899-0268-9_3.

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Klebe, Gerhard. "Conformational Analysis." In Drug Design. Springer Berlin Heidelberg, 2024. https://doi.org/10.1007/978-3-662-68998-1_16.

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Shimizu, Ryo, Ken-ichi Nunami, Hitoshi Kubota, Akio Kinumaki, and Kazuo Matsumoto. "Conformational analysis of Imidapril." In Peptide Chemistry 1992. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1474-5_66.

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Schwab, Christof H. "Conformational Analysis and Searching." In Handbook of Chemoinformatics. Wiley-VCH Verlag GmbH, 2008. http://dx.doi.org/10.1002/9783527618279.ch9b.

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Eliel, Ernest L. "Erratum to: Conformational Analysis." In Pioneering Ideas for the Physical and Chemical Sciences. Springer US, 1997. http://dx.doi.org/10.1007/978-1-4899-0268-9_35.

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Carver, J. P., D. Mandel, S. W. Michnick, A. Imberty, and J. W. Brady. "Conformational Analysis of Oligosaccharides." In ACS Symposium Series. American Chemical Society, 1990. http://dx.doi.org/10.1021/bk-1990-0430.ch016.

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Miljković, Momcilo. "Conformational Analysis of Monosaccharides." In Carbohydrates. Springer New York, 2009. http://dx.doi.org/10.1007/978-0-387-92265-2_2.

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Pratt, David W. "Conformational Analysis by Laser Spectroscopy." In Low Temperature Molecular Spectroscopy. Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0281-7_14.

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Heifer, Carin A., and Wayne L. Mattice. "Conformational Analysis of Profisetinidin Dimers." In Plant Polyphenols. Springer US, 1992. http://dx.doi.org/10.1007/978-1-4615-3476-1_27.

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Conference papers on the topic "Conformational analysis"

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Wei, Jun, Haidong Ni, and Jianjun Zhang. "Conformational Design and Kinematic Analysis of a Reconfigurable Ankle Rehabilitation Robot." In 2024 6th International Conference on Reconfigurable Mechanisms and Robots (ReMAR). IEEE, 2024. http://dx.doi.org/10.1109/remar61031.2024.10617692.

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Lin, Wei, Shervin Fatehi, Michael Carrillo, et al. "CONFORMATIONAL ANALYSIS OF CYCLOBUTANECARBOXYLIC ACID." In 2022 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.mi10.

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Plessow, Regina, K. Lotte, and A. Brockhinke. "Detection of conformational changes in proteins with FRET." In Laser Applications to Chemical and Environmental Analysis. OSA, 2002. http://dx.doi.org/10.1364/lacea.2002.sac6.

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Takimoto, Takahiro, Yoshiyuki Kawashima, and Nobuhiko Kuze. "CONFORMATIONAL ANALYSIS OF _-HEXANOLACTONE BY MICROWAVE SPECTROSCOPY." In 74th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.wi04.

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Biczysko, Malgorzata. "CHALLENGES IN CONFORMATIONAL ANALYSIS OF FLEXIBLE MOLECULES." In 2020 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.wg08.

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Biczysko, Malgorzata. "CHALLENGES IN CONFORMATIONAL ANALYSIS OF FLEXIBLE MOLECULES." In 2021 International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.wa02.

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Bowen, A. D., and Yue Shi. "Probing the Effect of Conformational Constraints on Binding." In 2012 SC Companion: High Performance Computing, Networking, Storage and Analysis (SCC). IEEE, 2012. http://dx.doi.org/10.1109/sc.companion.2012.334.

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Yang, Xi, and Hong Yan. "Principal component analysis of nucleosome DNA conformational data." In 2010 International Conference on Machine Learning and Cybernetics (ICMLC). IEEE, 2010. http://dx.doi.org/10.1109/icmlc.2010.5580721.

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Zinn, Sabrina, Melanie Schnell, and Thomas Betz. "CONFORMATIONAL ANALYSIS OF IBUPROFEN USING BROADBAND MICROWAVE SPECTROSCOPY." In 69th International Symposium on Molecular Spectroscopy. University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.fd05.

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Bruijnes, Chris, Ron Bosman, Peter Bareman, and Arie Besemer. "Conformational Analysis Of Starch Derivatives By FTIR Spectroscopy." In Intl Conf on Fourier and Computerized Infrared Spectroscopy, edited by David G. Cameron. SPIE, 1989. http://dx.doi.org/10.1117/12.969491.

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Reports on the topic "Conformational analysis"

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Katz, Christopher E., and Jeffrey Aube. Synthesis, Conformational Analysis, and Biological Activity of Proposed Vitronectin Antagonists. Defense Technical Information Center, 2001. http://dx.doi.org/10.21236/ada395699.

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Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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George. PR-015-08610-R01 Laboratory Conformation of the Effect of Methanol on Gas Chromatograph Performance. Pipeline Research Council International, Inc. (PRCI), 2010. http://dx.doi.org/10.55274/r0010717.

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In natural gas production and processing applications, methanol is commonly injected into natural gas streams containing water to prevent the formation of hydrates in gas lines and subsequent equipment damage. However, gas chromatographs (GCs) at field sites are typically not equipped to identify or measure methanol, and unless excess methanol is expected to carry over into a gas stream, samples sent to a laboratory are not likely to be analyzed for methanol. As a result, the potential exists for errors in gas property determination, particularly in heating value and sound speed. A previous PR
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Seeman, Jeffrey I., Henry V. Secor, P. J. Breen, V. H. Grassian, and E. R. Bernstein. A Study of Non-Rigid Aromatic Molecules by Supersonic Molecular Jet Spectroscopy: Observation and Spectroscopic Analysis of the Stable Conformations of Various Alkylbenzenes. Defense Technical Information Center, 1988. http://dx.doi.org/10.21236/ada199409.

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Sadot, Einat, Christopher Staiger, and Mohamad Abu-Abied. Studies of Novel Cytoskeletal Regulatory Proteins that are Involved in Abiotic Stress Signaling. United States Department of Agriculture, 2011. http://dx.doi.org/10.32747/2011.7592652.bard.

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In the original proposal we planned to focus on two proteins related to the actin cytoskeleton: TCH2, a touch-induced calmodulin-like protein which was found by us to interact with the IQ domain of myosin VIII, ATM1; and ERD10, a dehydrin which was found to associate with actin filaments. As reported previously, no other dehydrins were found to interact with actin filaments. In addition so far we were unsuccessful in confirming the interaction of TCH2 with myosin VIII using other methods. In addition, no other myosin light chain candidates were found in a yeast two hybrid survey. Nevertheless
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Prusky, Dov, Nancy P. Keller, and Amir Sherman. global regulation of mycotoxin accumulation during pathogenicity of Penicillium expansum in postharvest fruits. United States Department of Agriculture, 2014. http://dx.doi.org/10.32747/2014.7600012.bard.

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Background to the topic- Penicilliumas a postharvest pathogen and producer of the mycotoxin PAT. Penicilliumspp. are destructive phytopathogens, capable of causing decay in many deciduous fruits, during postharvest handling and storage; and the resulting losses can amount to 10% of the stored produce and the accumulation of large amounts of the mycotoxinpatulin. The overall goal of this proposal is to identify critical host and pathogen factors that modulate P. expansummycotoxin genes and pathways which are required for PAT production and virulence. Our preliminary results indicated that gluco
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CONFORMATION AND STATIC PERFORMANCE ANALYSIS OF PENTAGONAL THREE-FOUR STRUT HYBRID OPEN-TYPE CABLE DOME. The Hong Kong Institute of Steel Construction, 2023. http://dx.doi.org/10.18057/ijasc.2023.19.4.9.

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Traditional cable domes exhibit many defects, such as irregular grids and weak circumferential stiffness. This paper proposes a new cable dome and elaborates on the topological form of the new cable dome. Furthermore, the pre-stress state of the structure is deduced by establishing the nodal equilibrium equations. In addition, load states analysis and parametric analysis were conducted using finite element simulations in ANSYS software. The results show that the pre-stress distribution of this structure is reasonable because of the regular grids. Compared to traditional cable domes, the new de
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