Relevant bibliographies by topics / Transition State Structure (TS)

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

Academic literature on the topic 'Transition State Structure (TS)'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Transition State Structure (TS)"

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Du, Quan, Zhen Wang, and Vern L. Schramm. "Human DNMT1 transition state structure." Proceedings of the National Academy of Sciences 113, no. 11 (2016): 2916–21. http://dx.doi.org/10.1073/pnas.1522491113.

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Human DNA methyltransferase 1 (DNMT1) maintains the epigenetic state of DNA by replicating CpG methylation signatures from parent to daughter strands, producing heritable methylation patterns through cell divisions. The proposed catalytic mechanism of DNMT1 involves nucleophilic attack of Cys1226 to cytosine (Cyt) C6, methyl transfer from S-adenosyl-l-methionine (SAM) to Cyt C5, and proton abstraction from C5 to form methylated CpG in DNA. Here, we report the subangstrom geometric and electrostatic structure of the major transition state (TS) of the reaction catalyzed by human DNMT1. Experimen
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Williams, Ian H. "Catalysis: transition-state molecular recognition?" Beilstein Journal of Organic Chemistry 6 (November 3, 2010): 1026–34. http://dx.doi.org/10.3762/bjoc.6.117.

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The key to understanding the fundamental processes of catalysis is the transition state (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as potential drugs, or the design of synthetic catalysts (including catalytic antibodies), require prior knowledge of the TS structure to be mimicked. Examples, both old and new, of computational modelling studies are discussed, which illustrate this fundamental concept. It is shown that reactant binding is intrinsically inhibitory, and that attempts to design catalysts that fo
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Ammal, Salai Cheettu, and Hiroshi Yamataka. "Linear free energy relationship and kinetic isotope effects as measures for the transition-state variation — A case of the neophyl system." Canadian Journal of Chemistry 83, no. 9 (2005): 1606–14. http://dx.doi.org/10.1139/v05-209.

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Ab initio calculations at the MP2/6-31G* level and density functional theory (B3LYP/6-311+G**) calculations have been performed on acid-catalyzed ionizations of substituted neophyl alcohols to investigate whether a variation of the transition-state (TS) structure is reflected in the kinetic isotope effects (KIE) and linear free energy relationship. The effect of substituents on KIEs, TS structures, and activation and reaction energies was calculated. This study revealed that a curved Brønsted-type plot could arise for a single-step process from the variation of TS structure with the substituen
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Zhao, Yongling, Chengwang Lei, and John C. Patterson. "The K-type and H-type transitions of natural convection boundary layers." Journal of Fluid Mechanics 824 (July 5, 2017): 352–87. http://dx.doi.org/10.1017/jfm.2017.354.

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The K-type and H-type transitions of a natural convection boundary layer of a fluid of Prandtl number 7 adjacent to an isothermally heated vertical surface are investigated by means of three-dimensional direct numerical simulation (DNS). These two types of transitions refer to different flow features at the transitional stage from laminar to turbulence caused by two different types of perturbations. To excite the K-type transition, superimposed Tollmien–Schlichting (TS) and oblique waves of the same frequency are introduced into the boundary layer. It is found that a three-layer longitudinal v
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Sihelniková, Lucie, Stanislav Kozmon, and Igor Tvaroška. "DFT and Docking Study of Potential Transition State Analogue Inhibitors of Glycosyltransferases." Collection of Czechoslovak Chemical Communications 73, no. 5 (2008): 591–607. http://dx.doi.org/10.1135/cccc20080591.

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Conformational behavior of the [(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(phenylsulfanyl)tetrahydrofuran-2-yl]methyl sulfate anion (2), which is the potential transition state (TS) analogue of the inverting glycosyltransferases, was studied by means of two-dimensional potential-energy maps, using a density functional theory method at the B3LYP/6-31+G* level. The maps revealed the presence of eight low-energy domains which were refined at the B3LYP/6-311++G** level and led to six conformers in vacuum. In aqueous solution, two conformers dominate at equilibrium. The preferred conformers superimpose well
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Lee, Sang Jin, and Tamer A. Zaki. "Simulations of natural transition in viscoelastic channel flow." Journal of Fluid Mechanics 820 (May 5, 2017): 232–62. http://dx.doi.org/10.1017/jfm.2017.198.

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Orderly, or natural, transition to turbulence in dilute polymeric channel flow is studied using direct numerical simulations of a FENE-P fluid. Three Weissenberg numbers are simulated and contrasted to a reference Newtonian configuration. The computations start from infinitesimally small Tollmien–Schlichting (TS) waves and track the development of the instability from the early linear stages through nonlinear amplification, secondary instability and full breakdown to turbulence. At the lowest elasticity, the primary TS wave is more unstable than the Newtonian counterpart, and its secondary ins
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Kalu, Georgina I., Collins I. Ubochi, and Ikenna Onyido. "Reactions of aryl dimethylphosphinothioate esters with anionic oxygen nucleophiles: transition state structure in 70% water–30% ethanol." RSC Advances 11, no. 15 (2021): 8833–45. http://dx.doi.org/10.1039/d0ra10759j.

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Wang, Chuan-Ming, Yang-Dong Wang, and Zai-Ku Xie. "General scaling relations and prediction of transition state energies in CHA/AlPO-34-structured zeolite catalysis related to the methanol-to-olefins conversion." Catalysis Science & Technology 9, no. 9 (2019): 2245–52. http://dx.doi.org/10.1039/c9cy00534j.

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Scaling relations of transition state (TS) energies with the acid strength were established. The inherent scaling relations and the acidity sensitivity dependence on charge variation enable fast prediction of TS energies in zeolite catalysis.
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Beneitez, Miguel, Yohann Duguet, Philipp Schlatter, and Dan S. Henningson. "Edge tracking in spatially developing boundary layer flows." Journal of Fluid Mechanics 881 (October 24, 2019): 164–81. http://dx.doi.org/10.1017/jfm.2019.763.

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Recent progress in understanding subcritical transition to turbulence is based on the concept of the edge, the manifold separating the basins of attraction of the laminar and the turbulent state. Originally developed in numerical studies of parallel shear flows with a linearly stable base flow, this concept is adapted here to the case of a spatially developing Blasius boundary layer. Longer time horizons fundamentally change the nature of the problem due to the loss of stability of the base flow due to Tollmien–Schlichting (TS) waves. We demonstrate, using a moving box technique, that efficien
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Gallardo-Fuentes, Sebastián, Ricardo A. Tapia, Renato Contreras, and Paola R. Campodónico. "Site activation effects promoted by intramolecular hydrogen bond interactions in SNAr reactions." RSC Adv. 4, no. 58 (2014): 30638–43. http://dx.doi.org/10.1039/c4ra04725g.

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The nucleophilic aromatic substitution reaction of benzohydrazide derivatives towards 2-chloro-5-nitropyrimidine is used as model system to experimentally and theoretically show that intramolecular hydrogen-bond formation operates as a perturbation that elicits a dual response at the reaction center of the transition state (TS) structure.
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Dissertations / Theses on the topic "Transition State Structure (TS)"

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Kinal, Armagan. "Theoretical Investigation Of Unimolecular Reactions Of Cyclic C5h6 Compounds By Ab Initio Quantum Chemical Methods." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605124/index.pdf.

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Thermodynamic stabilities of eighteen cyclic C5H6 isomers were explored computationally both on singlet and triplet state potential energy surfaces (PES). All isomers have singlet ground states except for bicyclo[2.1.0]pent-5-ylidene (B5) having no stable geometry on the singlet C5H6 PES. Cyclopenta-1,3-diene (M1) is the most stable cyclic C5H6 isomer while cyclopent-1,4-diylidene is the least stable one among all. Cyclopenta-1,2-diene (M2) and cyclopentyne (M3) have biradical characters of 46.9 and 21.5%, respectively. Seven unimolecular isomerization reactions occurring among several of the
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Andreescu, Florentina Carmen. "Transition, Nation, State, and Structure of Fantasy." Scholarly Repository, 2010. http://scholarlyrepository.miami.edu/oa_dissertations/413.

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This research aims to make evident the importance of films serving as a relevant arena for political struggles within a society, struggles that concern highly important concepts such as the nation and the state. This goal is accomplished by building upon the theory of cinematic nationhood and using the method of relational constructivism combined with insight from Lacanian psychoanalytic theory. The research regards films as forms of communication as well as forms of fantasy. The case this research focuses on is Romania. The case was selected because for a certain period of time the myths of
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Buda, Corneliu. "De novo prediction of the ground state structure of transition metal complexes." Thesis, University of North Texas, 2004. https://digital.library.unt.edu/ark:/67531/metadc4669/.

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One of the main goals of computational methods is to identify reasonable geometries for target materials. Organometallic complexes have been investigated in this dissertation research, entailing a significant challenge based on transition metal diversity and the associated complexity of the ligands. A large variety of theoretical methods have been employed to determine ground state geometries of organometallic species. An impressive number of transition metals entailing diverse isomers (e.g., geometric, spin, structural and coordination), different coordination numbers, oxidation states and va
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Xu, Ting. "Sources of Organizational Inequalities: Wage Differentials Across State-Owned Enterprises during China's Transition." The Ohio State University, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=osu1400857086.

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Higgitt, Catherine L. "NMR studies of arene transition metal complexes : structure, dynamics and reactivity." Thesis, University of York, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.298537.

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Dusinberre, Kelly Jean. "Understanding the Allosteric Transition in Escherichia coli Aspartate Transcarbamoylase through a Novel R-State Structure." Thesis, Boston College, 2005. http://hdl.handle.net/2345/482.

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Thesis advisor: Evan R. Kantrowitz<br>A full understanding of an enzyme's catalytic mechanism and a crystal structure representative of its in vivo form are powerful tools in computational drug screening and design. In the case of aspartate transcarbamoylase (ATCase), an allosteric enzyme, the mechanism and allosteric transition are still being explored. The crystallization of the ATCase mutant Asp236 to alanine, a T-state destabilized mutant, in the presence of phosphonoacetamide (PAM) by microdialysis was successful at pH 5.7. The enzyme crystallized in the R-state in the presence of only on
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George, Sijo. "Simulation numérique directe de la transition laminaire turbulent sur un hydrofoil flexible." Thesis, Ecole centrale de Nantes, 2021. http://www.theses.fr/2021ECDN0010.

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Dans cette thèse, les vibrations induites par la transition laminaire turbulent sur un hydrofoil NACA66 à un nombre de Reynolds Re=450 000 sont étudiées. Des simulations numériques directes (DNS) sont mises en place afin de prédire un écoulement de couche limite incompressible, qui sont couplées avec un hydrofoil en mouvement de rotation libre. Ainsi, un couplage fluide structure de type implicite est développé dans le code Nek5000. Du fait du caractère très amont de cette méthode, de nombreux cas de validations sont effectués, menant au cas des vibrations induites par la transition. Ensuite,
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Bhosekar, Gaurav Vikram [Verfasser]. "Inorganic solid state aspects of coordination polymers : synthesis, structure and properties of new transition metal complexes / Gaurav Vikram Bhosekar." Kiel : Universitätsbibliothek Kiel, 2009. http://d-nb.info/1019813210/34.

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Cornish, Simon Lee. "A solid state laser system for high resolution spectroscopy of the 1S-2S transition in muonium." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.297937.

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Saito, Ken. "Theoretical Studies on Electronic Excited States of Transition Metal Complexes: Explanation and Understanding Based on Molecular Geometries and Electronic Structures." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/161018.

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Books on the topic "Transition State Structure (TS)"

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Pickvance, Chris. The transition from state socialism: Towards new local power structure. University of Kent, Urban and Regional Studies Centre, 1992.

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Bujara, Mariola. The Effect of solvent on the structure of Sn2 transition state. Laurentian University, 1985.

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Dynamics of transition metals and alloys. Nova Science Publishers, 1998.

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Pham, Thuy Van. The effect of changing the nucleophile on the structure of an Sn2 transition state. s.n.], 1993.

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Jiang, Wenyi. Using kinetic isotope effects to determine the effect of ion pairing, substituents and the solvent on the structure of the Sn2 transition state. Laurentian University Press, 1995.

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United Service Institution of India., ed. The world power structure in transition from a quasi unipolar to a quasi multipolar state and the options of a middle power in this milieu. United Service Institution of India, 1993.

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Elford, Wade Bentley. The Effect of changing the nucleophile/substrate ratio on the structure of the Sn2 transition state for the n-butyl chloride-thiophenoxide ion reaction in DMF. Laurentian University, 1985.

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Packevich, Alla. Model of the settlement system of the future. INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/997136.

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The textbook is devoted to the issues of understanding the laws in the evolution of human consciousness and the formation of a pyramid of human values. For this purpose, the study analyzes the periodization of spatial structures and attempts to reproduce the logic of the process of consciousness development. The place of man in the system of cosmic evolution, the understanding of the process of transition from passive and unconscious human participation in evolution to active and conscious are comprehended. Brief information about the principles of the formation of the structure of space and t
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Hungary: Society, state, economy and regional structure in transition. Centre for Regional Studies, 1993.

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1952-, Hajdu Zoltán, and Magyar Tudományos Akadémia. Regionális Kutatások Központja (Pécs, Hungary), eds. Hungary: Society, state, economy and regional structure in transition. Centre for Regional Studies, 1993.

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Book chapters on the topic "Transition State Structure (TS)"

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Bertrán, J., J. M. Lluch, A. González-Lafont, V. Dillet, and V. Pérez. "Transition-State Structures." In Structure and Reactivity in Aqueous Solution. American Chemical Society, 1994. http://dx.doi.org/10.1021/bk-1994-0568.ch012.

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Hüfner, S. "Electronic Structure of Transition Metal Compounds." In Springer Series in Solid-State Sciences. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-84345-7_22.

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Malany, Siobhan, R. Steven Sikorski, Javier Seravalli, et al. "Structure of the Acylation Transition State for Acetylcholinesterase Catalysis." In Structure and Function of Cholinesterases and Related Proteins. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-1540-5_53.

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Bersohn, Richard. "The Structure of the Transition State as Inferred from Product State Distributions." In Advances in Chemical Reaction Dynamics. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4734-4_2.

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Kim, Yoon Suk, Sung Ho Lee, Kyung Sub Lee, and Yong Chae Chung. "Electronic Structure and Defect States of Transition Metal Doped Rutile TiO2." In Solid State Phenomena. Trans Tech Publications Ltd., 2007. http://dx.doi.org/10.4028/3-908451-31-0.787.

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Gubanov, Vladimir A., Alexandr I. Liechtenstein, and Andrei V. Postnikov. "Results of Band-Structure Calculations for Transition Metals and Their Compounds." In Springer Series in Solid-State Sciences. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84411-9_6.

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Fujimori, A. "Electronic Structure of Electron- and Hole-Doped 3d Transition-Metal Oxides." In Springer Series in Solid-State Sciences. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84718-9_28.

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Ando, Takashi, Takahide Kimura, and Hiroshi Yamataka. "Variation in the Transition-State Structure of Aliphatic Nucleophilic Substitution." In Advances in Chemistry. American Chemical Society, 1987. http://dx.doi.org/10.1021/ba-1987-0215.ch007.

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Levitt, M. "A Calculated Conformation for the Folding Transition State of Bovine Pancreatic Trypsin Inhibitor." In Protein Structure and Protein Engineering. Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-74173-9_5.

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Sawatzky, G. A. "Electronic Structure of Transition Metal Compounds as Studied by High Energy Spectroscopies." In Springer Series in Solid-State Sciences. Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-83437-0_9.

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Conference papers on the topic "Transition State Structure (TS)"

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Misra, D., and A. Taraphder. "Electronic structure, charge and orbital order and metal-insulator transition in nickelates." In SOLID STATE PHYSICS: PROCEEDINGS OF THE 57TH DAE SOLID STATE PHYSICS SYMPOSIUM 2012. AIP, 2013. http://dx.doi.org/10.1063/1.4790921.

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Ghosh, Anirudha, Sanhita Paul, and Satyabrata Raj. "Tuning diamagnetic-ferromagnetic transition in Mn doped CdS nanocrystals by crystal structure engineering." In SOLID STATE PHYSICS: Proceedings of the 58th DAE Solid State Physics Symposium 2013. AIP Publishing LLC, 2014. http://dx.doi.org/10.1063/1.4872669.

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Yani, A., C. Kurniawan, and D. Djuhana. "Investigation of the ground state domain structure transition on magnetite (Fe3O4)." In PROCEEDINGS OF THE 3RD INTERNATIONAL SYMPOSIUM ON CURRENT PROGRESS IN MATHEMATICS AND SCIENCES 2017 (ISCPMS2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5064017.

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Kaizhou, Tan, Feng Jian, Liu Yong, et al. "A novel bonding partial SOI structure with polysilicon transition layer." In 2006 8th International Conference on Solid-State and Integrated Circuit Technology Proceedings. IEEE, 2006. http://dx.doi.org/10.1109/icsict.2006.306166.

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Chinchalikar, A. J., V. K. Aswal, J. Kohlbrecher, and A. G. Wagh. "Structure and interaction in liquid-liquid phase transition of silica nanoparticles in aqueous electrolyte solution." In SOLID STATE PHYSICS: PROCEEDINGS OF THE 57TH DAE SOLID STATE PHYSICS SYMPOSIUM 2012. AIP, 2013. http://dx.doi.org/10.1063/1.4790957.

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Nielsen, Soren F. V., Diego Vidaurre, Kristoffer H. Madsen, Mikkel N. Schmidt, and Morten Morup. "Testing group differences in state transition structure of dynamic functional connectivity models." In 2018 International Workshop on Pattern Recognition in Neuroimaging (PRNI). IEEE, 2018. http://dx.doi.org/10.1109/prni.2018.8423966.

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Yaduvanshi, Namrata, and Sadhna Singh. "Exploration of pressure induced phase transition in praseodymium phosphide (PrP) with the NaCl-type structure." In DAE SOLID STATE PHYSICS SYMPOSIUM 2017. Author(s), 2018. http://dx.doi.org/10.1063/1.5028582.

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Yano, Kazuo, Katsuhiro Shimohigashi, and Kohichi Seki. "Spontaneously Polarized Superlattice: A Novel Quantum Confined Structure with Order/Disorder Phase Transition." In 1990 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 1990. http://dx.doi.org/10.7567/ssdm.1990.ln-d-17.

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Singh, Sandeep, Ganesh Adhikary, D. Biswas, et al. "Electronic Structure Modification of Ni[sub 2]Mn[sub 1.4]Sn[sub 0.6] Upon Martensitic Phase Transition." In SOLID STATE PHYSICS, PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010. AIP, 2011. http://dx.doi.org/10.1063/1.3606124.

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Amudhavalli, A., and R. Rajeswarapalanichamy. "Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)." In DAE SOLID STATE PHYSICS SYMPOSIUM 2015. Author(s), 2016. http://dx.doi.org/10.1063/1.4947622.

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