Relevant bibliographies by topics / Conformation of molecules

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Conformation of molecules'

Author: Grafiati
Published: 7 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "Conformation of molecules"

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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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Lamichhane, Rajan, Jeffrey J. Liu, Goran Pljevaljcic та ін. "Single-molecule view of basal activity and activation mechanisms of the G protein-coupled receptor β2AR". Proceedings of the National Academy of Sciences 112, № 46 (2015): 14254–59. http://dx.doi.org/10.1073/pnas.1519626112.

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Binding of extracellular ligands to G protein-coupled receptors (GPCRs) initiates transmembrane signaling by inducing conformational changes on the cytoplasmic receptor surface. Knowledge of this process provides a platform for the development of GPCR-targeting drugs. Here, using a site-specific Cy3 fluorescence probe in the human β2-adrenergic receptor (β2AR), we observed that individual receptor molecules in the native-like environment of phospholipid nanodiscs undergo spontaneous transitions between two distinct conformational states. These states are assigned to inactive and active-like re
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Weng, Ze F., W. D. Sam Motherwell, Frank H. Allen, and Jacqueline M. Cole. "Conformational variability of molecules in different crystal environments: a database study." Acta Crystallographica Section B Structural Science 64, no. 3 (2008): 348–62. http://dx.doi.org/10.1107/s0108768108005442.

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A methodology is described for analysing the Cambridge Structural Database (CSD) in terms of molecular conformations. Molecular species that have more than a single occurrence across the complete CSD are identified, either as the sole crystal component or co-crystallized with other components. Cluster analysis, based on a root-mean-square fit of coordinates and chemical connectivity, is performed to identify conformational variance for each molecule. Results are analysed in terms of the number of discrete conformations observed versus the number of crystal environments and number of acyclic to
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Guo, Qing, Yufan He, and H. Peter Lu. "Interrogating the activities of conformational deformed enzyme by single-molecule fluorescence-magnetic tweezers microscopy." Proceedings of the National Academy of Sciences 112, no. 45 (2015): 13904–9. http://dx.doi.org/10.1073/pnas.1506405112.

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Characterizing the impact of fluctuating enzyme conformation on enzymatic activity is critical in understanding the structure–function relationship and enzymatic reaction dynamics. Different from studying enzyme conformations under a denaturing condition, it is highly informative to manipulate the conformation of an enzyme under an enzymatic reaction condition while monitoring the real-time enzymatic activity changes simultaneously. By perturbing conformation of horseradish peroxidase (HRP) molecules using our home-developed single-molecule total internal reflection magnetic tweezers, we succe
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Chinnakali, K., D. Sudha, M. Jayagopi, R. Raghunathan, and Hoong-Kun Fun. "4,4,7,7-Tetramethyl-2-tosyl-2,3,3a,4,6,7,8,9-octahydro-1H-pyrrolo[3,4-c]pyrano[6,5-b]cyclohexan-9-one." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (2007): o4436—o4437. http://dx.doi.org/10.1107/s1600536807052221.

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The title compound, C22H29NO4S, crystallizes with three independent molecules, A, B and C, in the asymmetric unit. Each of the three independent molecules adopts a folded conformation, with the phenylsulfonyl group lying over the pyranocyclohexanone ring system, and with the pyrrolidine and dihydropyran rings cis-fused. In all three molecules, the pyrrolidine ring has a twist conformation and the dihydropyran ring is in a half-chair conformation. The cyclohexenone rings adopt envelope conformations, with the flap atom puckered towards the phenylsulfonyl group in molecule A, and away from that
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Nagasawa, Yuya, Takeshi Koyama, and Susumu Okada. "Energetics and electronic structures of perylene confined in carbon nanotubes." Royal Society Open Science 5, no. 6 (2018): 180359. http://dx.doi.org/10.1098/rsos.180359.

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The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11
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Grineva, Olga V. "Direct Determination of Ratios of All Conformations and Their Lifetimes for Small Flexible Molecules from Molecular Dynamics Simulations: 1,3-Propanediol in an Aqueous Environment." Molecules 30, no. 6 (2025): 1285. https://doi.org/10.3390/molecules30061285.

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For the first time in the course of molecular dynamics modeling of a liquid, the conformations of each of the small flexible molecules present in the system were fixed at short (1 ps) time intervals. This allowed the establishment of the ratios between various individual conformations and their families and determination of the average lifetimes of both individual conformations and families. As an example, data are presented for modeling boxes with different numbers of molecules (800, 2700, and 6400) for an aqueous solution with 1 mol. % 1,3-propanediol at 298.15 K and 1 atm. The results of th
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Chinnakali, K., D. Sudha, M. Jayagopi, R. Raghunathan, and Hoong-Kun Fun. "cis-4,4,10-Trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]quinolin-11-one hemihydrate." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (2007): o4489—o4490. http://dx.doi.org/10.1107/s1600536807053287.

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The asymmetric unit of the title compound, C24H26N2O4S·0.5H2O, contains two independent molecules, A and B, with similar conformations, and a water molecule. The pyrrolidine ring adopts an envelope conformation in molecule A and a twist conformation in molecule B. In both molecules, the pyrrolidine and dihydropyran rings are cis-fused, and the dihydropyran ring has a half-chair conformation. Each of the independent molecules adopts a folded conformation, with the sulfonyl-bound benzene ring lying over the pyridinone ring. The two independent molecules, A and B, are linked together via C—H...O
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Savintseva, Liana A., Ilya S. Steshin, Alexander A. Avdoshin, et al. "Conformational Dynamics and Stability of Bilayers Formed by Mycolic Acids from the Mycobacterium tuberculosis Outer Membrane." Molecules 28, no. 3 (2023): 1347. http://dx.doi.org/10.3390/molecules28031347.

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Bilayers of mycolic acids (MAs) form the outer membrane of Mycobacterium tuberculosis that has high strength and extremely low permeability for external molecules (including antibiotics). For the first time, we were able to study them using the all-atom long-term molecular dynamic simulations (from 300 ns up to 1.2 μs) in order to investigate the conformational changes and most favorable structures of the mycobacterial membranes. The structure and properties of the membranes are crucially dependent on the initial packing of the α-mycolic acid (AMA) molecules, as well as on the presence of the
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Halder, Bijoy K., Angelica M. Palomino, and Jordan Hicks. "Influence of polyacrylamide conformation on fabric of “tunable” kaolin–polymer composite." Canadian Geotechnical Journal 55, no. 9 (2018): 1295–312. http://dx.doi.org/10.1139/cgj-2017-0200.

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“Tunable” clay–polymer composites have the potential to improve the engineering properties of clay materials. The importance of these materials derives from the ability of the responsive polymer to adopt various conformations (coiled, partially extended or extended), which in turn impacts the mesoscale properties of the material. However, the influence of polymer molecule conformation on particle arrangement and overall composite behavior is not well understood. The purpose of this study is to understand the fabric development due to the conformational behavior of the polymer, and thus the cla
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Dissertations / Theses on the topic "Conformation of molecules"

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Tedesco, Daniele <1984&gt. "Chiroptical properties of bioactive molecules: sensitivity to conformation and solvation." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6337/1/Tedesco_Daniele_tesi.pdf.

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Chiroptical spectroscopies play a fundamental role in pharmaceutical analysis for the stereochemical characterisation of bioactive molecules, due to the close relationship between chirality and optical activity and the increasing evidence of stereoselectivity in the pharmacological and toxicological profiles of chiral drugs. The correlation between chiroptical properties and absolute stereochemistry, however, requires the development of accurate and reliable theoretical models. The present thesis will report the application of theoretical chiroptical spectroscopies in the field of drug analysi
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Tedesco, Daniele <1984&gt. "Chiroptical properties of bioactive molecules: sensitivity to conformation and solvation." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6337/.

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Chiroptical spectroscopies play a fundamental role in pharmaceutical analysis for the stereochemical characterisation of bioactive molecules, due to the close relationship between chirality and optical activity and the increasing evidence of stereoselectivity in the pharmacological and toxicological profiles of chiral drugs. The correlation between chiroptical properties and absolute stereochemistry, however, requires the development of accurate and reliable theoretical models. The present thesis will report the application of theoretical chiroptical spectroscopies in the field of drug analysi
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Weber, Alexander. "Supramolecular organisation, conformation and electronic properties of porphyrin molecules on metal substrates." Thesis, University of British Columbia, 2007. http://hdl.handle.net/2429/201.

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The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption experiments. Intermolecular and molecule-surface interactions of tetrapyrdil porphyrin (TPyP) on Ag(111) and Cu(111) were investigated. TPyP self-assembles on Ag(111) over a wide sample temperature range into large, highly-ordered 2D chiral domains. By contrast, adsorption of TPyP on the more reacti
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Sandin, Sara. "Cryo-electron tomography of individual protein molecules /." Stockholm, 2005. http://diss.kib.ki.se/2005/91-7140-462-7/.

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Back, Kevin. "The crystallisation of conformationally flexible molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/the-crystallisation-of-conformationally-flexible-molecules(e00131ab-f91f-4bc9-902b-421e4d70fd74).html.

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Crystallising large, flexible molecules, which are becoming more common in pharmaceutical development, often presents significant challenges for chemists and particle scientists. These difficulties are sometimes attributed to the flexibility of the molecule, and the existence of multiple conformers in solution. Structurally related impurities, frequently present when crystallising these materials, can also impact on growth and habit, and both these aspects are considered in this thesis. This work considers two pharmaceutical compounds, a relatively small but nonetheless flexible molecule, ethe
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Clark, Jenny. "Intermolecular interactions in π-conjugated molecules : optical probes of chain conformation". Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597713.

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A study of interactions between molecules of the same material was performed on a model polymer system. Regio-regular poly(3-hexylthiophene) (P3HT) self-organises into two-dimensional π-stacked lamellar structures. Although the chains pack at a distance of only 3.8Å, the resonant coulomb interaction between nearest-neighbour molecules is small, owing to large average conjugation lengths within the lamellae. When the resonant coulomb (or excitonic) interaction is smaller than the vibrational relaxation energy, the excitation is localised on a single molecule and the coupling is termed <i>weak.
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Zhang, Fang. "The regulation of conformation and binding kinetics of integrin alphaLbeta2." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/24678.

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Thesis (M. S.)--Biomedical Engineering, Georgia Institute of Technology, 2008.<br>Committee Chair: Zhu, Cheng; Committee Member: Babensee , Julia; Committee Member: Garcia, Andres; Committee Member: McIntire, Larry; Committee Member: Selvaraj, Periasamy; Committee Member: Springer, Timothy
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Лопаткін, Юрій Михайлович, Юрий Михайлович Лопаткин, Yurii Mykhailovych Lopatkin, et al. "Biphenyl Molecules as Elements of Nanoelectronics in the Electric Field." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35480.

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This paper presents the results of investigations of the influence of the longitudinal and transverse electric field on the potential surface, the dipole moment and electronic spectra of the substituted biphenyl molecules that are offered for the role of the elements of nanoelectronics. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35480
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Nanjunda, Rupesh K. "Sequence-Specific and Conformation-Specific Targeting of Duplex and Quadruplex DNA Grooves with Small Molecules." Digital Archive @ GSU, 2010. http://digitalarchive.gsu.edu/chemistry_diss/47.

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Small molecule mediated chemical intervention of biological processes using nucleic acid targets has proven extremely successful and is continually providing exciting new avenues for the development of anti-cancer agents and molecular probes. Among the alternative DNA confrormations, G-quadruplexes has certainly garnered much recognition due to increase in evidences supporting their involvement in diverse biological process. The grooves of the quadruplexes offer an alternate recognition site for ligand interactions with potentially higher selectivity than the traditional terminal stacking si
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NGADI, LEON. "Synthese de mono et bis-acridinones-9 et thio-9 acridinones substituees en position 1 : analyse conformationnelle et etude de proprietes antimicrobiennes de molecules temoins." Aix-Marseille 2, 1989. http://www.theses.fr/1989AIX22970.

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Books on the topic "Conformation of molecules"

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Hartmut, Frank, Holmstedt Bo, Testa Bernard, and Tübingen Symposium on Chirality and Biological Activity (1st : 1988), eds. Chirality and biological activity: Proceedings of an international symposium held at Tubingen, Federal Republic of Germany, April 5-8, 1988. A.R. Liss, 1990.

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Kwon, Youngah. Understanding and Controlling Conjugated Polymer Conformation and Photophysics: From Single Molecules to Aggregates. [publisher not identified], 2020.

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1946-, Sedzik Jan, Riccio Paolo 1942-, Karolinska institutet, and MARIE Network, eds. Molecules: Nucleation, aggregation, and crystallization : beyond medical and other implications. World Scientific, 2009.

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1923-, Ramaseshan S., Balaram P, and Ramachandran G. N. 1922-, eds. Molecular conformation and biological interactions. Indian Academy of Sciences, 1991.

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Brogaard, Rasmus Y. Molecular Conformation and Organic Photochemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-29381-8.

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Crippen, G. M. Distance geometry and molecular conformation. Research Studies Press, 1988.

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Hamaguchi, Kōzō. The protein molecule: Conformation, stability, and folding. Japan Scientific Societies Press, 1992.

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NATO, Advanced Research Workshop on Structures and Conformations of Non-Rigid Molecules (1992 Reisensburg Germany). Structures and conformations of non-rigid molecules. Kluwer Academic Publishers, 1993.

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Laane, Jaan, Marwan Dakkouri, Ben Veken, and Heinz Oberhammer, eds. Structures and Conformations of Non-Rigid Molecules. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-2074-6.

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J, Langone John, ed. Molecular design and modeling: Concepts and applications. Academic Press, 1991.

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Book chapters on the topic "Conformation of molecules"

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Grajcar, L., N. Leygue, M. H. Baron, S. Becouarn, S. Czernecki, and J. M. Valery. "Marker of Local Conformation of Oligonucleotides." In Spectroscopy of Biological Molecules: Modern Trends. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_104.

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March, Norman H. "Conformation and Electronic Structure of Polyatomic Molecules." In Chemical Bonds Outside Metal Surfaces. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2117-0_3.

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Semprini, E., G. Perez, Ferdinanda Stefani, Patrizia Cafarelli, A. De Stefanis, and A. A. G. Tomlinson. "Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites." In Advances in Science and Technology. Trans Tech Publications Ltd., 2006. http://dx.doi.org/10.4028/3-908158-07-9.140.

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Pohle, W., R. N. A. H. Lewis, R. N. Mcelhaney, P. Nuhn, B. Dobner, and C. Selle. "Fourier-Transform Infrared Spectroscopic Monitoring of the Conformation of Glycerophospholipids." In Spectroscopy of Biological Molecules. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_171.

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Taneva, Stefka G., Sonia Bañuelos, and Arturo Muga. "Protein-membrane interaction: Lipid environment modulates protein conformation." In Spectroscopy of Biological Molecules: New Directions. Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4479-7_152.

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Misselwitz, R., G. Hausdorf, K. Welfle, W. E. Höhne, and H. Welfle. "Conformation and Stability of Recombinant HIV-1 Capsid Protein P24 (rp24)." In Spectroscopy of Biological Molecules. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_46.

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Wüthrich, K. "Glucagon Conformation in Different Environments: Implications for Molecular Recognition." In Design and Synthesis of Organic Molecules Based on Molecular Recognition. Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-70926-5_6.

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Williamson, Mike P. "Pressure-Dependent Conformation and Fluctuation in Folded Protein Molecules." In Subcellular Biochemistry. Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-017-9918-8_6.

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Beiersdörfer, Susanne, Jens Schmitt, Markus Sauer, et al. "Finding the conformation of organic molecules with genetic algorithms." In Parallel Problem Solving from Nature — PPSN IV. Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61723-x_1060.

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Charra, F., J. Messier, C. Sentein, A. Proń, and M. Zagórska. "Influence of Conformation on Two-Photon Spectra of Polyalkylthiophene." In Organic Molecules for Nonlinear Optics and Photonics. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3370-8_19.

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Conference papers on the topic "Conformation of molecules"

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Gu, S., Z. Zhu, and Y. Li. "THz wave regulates molecular conformational transition." In 2024 IEEE International Conference on Plasma Science (ICOPS). IEEE, 2024. http://dx.doi.org/10.1109/icops58192.2024.10627156.

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Sikes, C. Steven, Andrzej Wierzbicki, and J. D. Sallis. "Molecular Mechanisms of Control of Formation of Calcium Oxalate." In CORROSION 1995. NACE International, 1995. https://doi.org/10.5006/c1995-95473.

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Abstract The design of inhibitors of crystallization is aided by an understanding of the binding of the inhibitors at the molecular level and the influence of the binding on crystal morphology. Binding of citrate and phosphocitrate to calcium oxalate monohydrate (COM) crystals has been studied using scanning electron microscopy and molecular modeling. The COM crystal lattice presents two distinct surfaces that are not only calcium-rich but also have oxalate groups that are perpendicular to the liquid interface. This offers the best possibility for interaction with incoming anionic groups of an
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Golodnizky, Daniel, Carlos E. S. Bernardes, Maya Davidovich-Pinhas, Ronit Bitton, and Yulia Shmidov. "Isotropic liquid state of triacylglycerols: The starting point of fats and oils crystallization." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/ggfh1118.

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Over the years, several models of triacylglycerol (TAG) molecular conformations and bulk arrangements in isotropic liquid state have been proposed and are still up for debate. This organization is the starting state, from which the molecules self-assemble and form the initial stable nucleus, which then grows to form the solid crystal. The current research aims to explore the isotropic liquid state, while focusing on its impact on nucleation and crystal formation. This aim was addressed by implementing experimental methods, such as X-ray diffraction and small-angle X-ray scattering coupled with
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Pratt, David W. "Methyl rotors in large molecules: probes of intramolecular vibrational relaxation and electronic structure." In OSA Annual Meeting. Optica Publishing Group, 1990. http://dx.doi.org/10.1364/oam.1990.fg2.

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A methyl (CH3) group that is attached to a large molecule by a covalent bond adopts a preferred conformation with respect to nearby bonds and exhibits large-amplitude torsional motion. Both the preferred conformations and torsional motions are influenced by the local electronic environment. Additionally, the low-frequency torsional modes may couple to other molecular vibrational modes, providing a mechanism for intramolecular vibrational energy redistribution (IVR).
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Harris, T. D., J. J. Macklin, J. K. Trautman, and L. E. Brus. "Imaging and Time-Resolved Spectroscopy of Single Molecules." In Laser Applications to Chemical and Environmental Analysis. Optica Publishing Group, 1996. http://dx.doi.org/10.1364/lacea.1996.lwd.5.

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Recent progress in the fluorescence detection of individual molecules [1-8] suggests that a single dye molecule can be a useful tool to probe chemical identity and activity. Measurement of fluorescence lifetime [5,6] and spectrum [6] can be augmented by knowledge of molecular orientation using polarized light [3], and triplet [2] and photoisomer excitation, as well as diffusion processes, via fluorescence-intensity correlation. Applications of fluorescent probes include the study of the dynamic conformation of membrane-bound proteins, transport of and signaling by messenger molecules, and the
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Philips, Laura A., Christopher L. Brummel, and Steven W. Mork. "High resolution infrared spectroscopy as a tool to measure chemical reaction dynamics." In OSA Annual Meeting. Optica Publishing Group, 1991. http://dx.doi.org/10.1364/oam.1991.thq4.

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Both intra- and intermolecular interactions play an important role in determining the potential surface for a chemical reaction. Such interactions determine both physical structure and chemical reactivity. High resolution infrared spectroscopy has been used to probe both molecular structure and vibrationally induced chemistry. 2-fluorethanol is an example of a molecule in which the strong attractive interactions between F and the OH moity not only determine the lowest energy conformation of the molecule, but also the most efficient vibrational excitation for inducing conformational isomerizati
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Kazerounian, Kazem, Khalid Latif, Kimberly Rodriguez, and Carlos Alvarado. "ProtoFold: Part I — Nanokinematics for Analysis of Protein Molecules." In ASME 2004 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/detc2004-57243.

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Proteins are evolution’s mechanisms of choice. Study of nano-mechanical systems must encompass an understanding of the geometry and conformation of protein molecules. Proteins are open or closed loop kinematic chains of miniature rigid bodies connected by revolute joints. The Kinematics community is in a unique position to extend the boundaries of knowledge in nano biomechanical systems. ProtoFold is a software package that implements novel and comprehensive methodologies for ab initio prediction of the final three-dimensional conformation of a protein, given only its linear structure. In this
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Leshenyuk, N. S., M. V. Prigun, E. E. Apanasevitsh, and G. S. Kruglik. "Conformation change of enzyme molecules in laser radiation field." In The International Conference on Coherent and Nonlinear Optics, edited by Sergey A. Tikhomirov, Thomas Udem, Valery Yudin, Maxim Pshenichnikov, and Oleg M. Sarkisov. SPIE, 2007. http://dx.doi.org/10.1117/12.752458.

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Worden, Matt, Hongbo Wang, Anant Paravastu, and William S. Oates. "NMR Characteristics of Photomechanics and Thermomechanics of Azobenzene Polymer Networks." In ASME 2012 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/smasis2012-8076.

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Azobenzene polymer networks have drawn interests in the area of adaptive materials and structures due to their novel photo-responsive material coupling. These materials undergo a complex light driven molecular conformation change of the azobenzene chromophore when the material is exposed to ultraviolet (UV) or blue-green light. This photoisomerization process is characterized by a molecular conformation change from a rod shaped molecule to a strongly kinked molecule, also known as trans-cis photoisomerization under UV light exposure. Exposure to blue-green light can lead to a trans-cis-trans p
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Salac, David, and Wei Lu. "Designed Formation of Nanocomposites via Dipole Interaction." In ASME 2006 International Mechanical Engineering Congress and Exposition. ASMEDC, 2006. http://dx.doi.org/10.1115/imece2006-14991.

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The formation of designed nanocomposites by multiple layers of adsorbate molecules is studied. We consider the presence of two types of molecules in each layer, which are characterized by different dipole moments. The nanostructures are characterized by the non-uniform distribution of the two molecules. A phase field model is developed to simulate the molecular diffusion and patterning under the combined actions of dipole moments, intermolecular forces, entropy, and external electric field. The study reveals self-alignment, structure conformation and the possibility to reduce the domain sizes
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Reports on the topic "Conformation of molecules"

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Kokpol, Sirirat, Supot Hannongbua, and Prayong Doungdee. A study of the influence of Na[superscript +] on the conformation of glycine zwitterion in aqueous solution. Chulalongkorn University, 1987. https://doi.org/10.58837/chula.res.1987.15.

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The interaction of glycine zwitterion and water is calculated using ab initio method with minimized GLO basis set. The first hydration shell of glycine zwitterion is predicted to compose of five water molecules. The influence of the first hydration to the internal rotation of glycine zwitterion is studied and the energy optimized pathway is compared with that of isolated molecule. The investigation of glycine zwitterion-Na[superscript +] complex in water provides that the two coordinated water of aquo complex of Na[superscript +] are dehydrated and replaced by glycine zwitterion. Thus the form
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Bowers, Michael T. Conformations of Macro Molecules. Defense Technical Information Center, 2003. http://dx.doi.org/10.21236/ada419807.

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Mohs, John C. Applications of Molecular Modeling to Transition State Energies and Conformations. Defense Technical Information Center, 1992. http://dx.doi.org/10.21236/ada257130.

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Meza, J. C., and M. L. Martinez. A numerical study of hybrid optimization methods for the molecular conformation problems. Office of Scientific and Technical Information (OSTI), 1993. http://dx.doi.org/10.2172/10175387.

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Lu, Hong P. Controlling Protein Conformations to Explore Unprecedented Material Properties by Single-Molecule Surgery. Defense Technical Information Center, 2012. http://dx.doi.org/10.21236/ada584676.

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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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Rempe, Susan, Josh Vermaas, and Emad Tajkhorshid. Coupling Chemical Energy with Protein Conformational Changes to Translocate Small Molecules Across Membranes. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1563079.

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Collins, Brian. Polarized resonant X-ray scattering to measure molecular orientation and conformation in organic nanostructures. Office of Scientific and Technical Information (OSTI), 2023. https://doi.org/10.2172/2267577.

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Laurence, Ted Alfred. Photon-counting single-molecule spectroscopy for studying conformational dynamics and macromolecular interactions. Office of Scientific and Technical Information (OSTI), 2002. http://dx.doi.org/10.2172/813378.

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Schutt, Timothy C., and Manoj K. Shukla. Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances. Engineer Research and Development Center (U.S.), 2021. http://dx.doi.org/10.21079/11681/39703.

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Humic acid substances (HAs) in natural soil and sediment environments effect the retention and degradation of insensitive munitions compounds and legacy high explosives (MCs): DNAN, DNi- NH4+, nMNA, NQ, NTO (neutral and anionic forms), TNT, and RDX.A humic acid model compound has been considered using molecular dynamics, thermodynamic integration, and density functional theory to characterize the munition binding ability, ionization potential, and electron affinity compared to that in the water solution. Humic acids bind most compounds and act as both a sink and source for electrons. Ionizatio
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