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Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction

Evgeniy G. Gordeev, Valentine P. Ananikov, Claudio M Soares
2015 PLoS ONE  
of the [4+2] cycloaddition pathway involving a single transition state.  ...  Citation: Gordeev EG, Ananikov VP (2015) Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction. PLoS ONE 10(4): e0119984.  ...  Conclusions To summarize, in the present study we propose a new pathway for the cycloaddition reaction based on the computational study.  ... 
doi:10.1371/journal.pone.0119984 pmid:25853669 pmcid:PMC4390235 fatcat:bk5fjijuhrfhng2hvyeg2zmzbm

A pictorial representation of zero-point energy and tunnelling contributions to primary hydrogen isotope effects

R. A. More O'Ferrall
2010 Journal of Physical Organic Chemistry  
Thus although an assessment of tunnelling based on this barrier provides a convenient and pragmatic correction to a transition state-based rate constant for relatively small amounts of tunnelling, it is  ...  of tunnelling in the 1950s was understandable and necessary, in the long run an emphasis on tunnelling as a correction to a transition state-based reaction rate may have been misleading.  ... 
doi:10.1002/poc.1738 fatcat:dby6iyvdcfhz5b4rebk332pyui

Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions

Radu Iftimie, Jeremy Schofield
2001 Journal of Chemical Physics  
A new algorithm based on multiple Markov chain theory is introduced by which it is possible to obtain very short integrated correlation lengths in calculations of quantum static correlation functions.  ...  the proton transfer reaction which improves the statistics of the calculation by three orders of magnitude.  ...  I. would also like to thank the Ontario Ministry of Education for financial support.  ... 
doi:10.1063/1.1357793 fatcat:iuiob2s3hnb5thxgnripczbiie

Electron reorganization in allowed and forbidden pericyclic reactions: multicenter bond indices as a measure of aromaticity and/or anti-aromaticity in transition states of pericyclic electrocyclizations

Marcos Mandado, Robert Ponec
2009 Journal of Physical Organic Chemistry  
The proposed methodology, which is based on the monitoring of the variation of the extent of cyclic delocalization along the concerted reaction paths, is shown to be completely consistent with the empirical  ...  Evans/Dewar classification anticipating aromatic transition states for allowed and antiaromatic transition states for forbidden electrocyclic reactions.  ...  Acknowledgements The support of this study by the Grant Agency of the Czech Republic (grant No: 203/09/118) is gratefully acknowledged by the author (R.P).  ... 
doi:10.1002/poc.1589 fatcat:3iivlrreijfspau3zr5es3yxea

QUANTITATIVE REPRESENTATION OF REACTIVITY, SELECTIVITY AND SITE ACTIVATION CONCEPTS IN ORGANIC CHEMISTRY@

Patricia Pérez, Julia Parra-Mouche, Renato R. Contreras
2004 Journal of the Chilean Chemical Society (Print)  
These concepts are illustrated for a series of chemical reactions in Organic Chemistry, including electrocyclic processes, cycloadditions and electrophilic addition reactions.  ...  Some relationships between quantitative scales of reactivity and reaction mechanisms are discussed.  ...  INTRODUCTION. The description of chemical processes in terms of reactivity indexes has become a current approach in theoretical physical organic chemistry.  ... 
doi:10.4067/s0717-97072004000100010 fatcat:zpeppsk5wfg5pksnrajdvkh3me

Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis

Jose R. Mora, Luis Rincón, F. Javier Torres, Cesar H. Zambrano, Carlos Muñoz
2017 Journal of Physical Organic Chemistry  
In this sense, the structural contribution to the activation energy is larger than the electronic one for the furfuryl benzoate reaction, w SR 1 >w SR 2 , whereas the opposite is observed for the furfuryl  ...  acetate reaction, w SR 1 >w SR 2 .  ...  The resources of USFQ's High Performance Computing system (HPC-USFQ) were used to perform this research work. ORCID Jose R. Mora http://orcid.org/0000-0001-6128-9504  ... 
doi:10.1002/poc.3790 fatcat:2r3aount2jd7bhfeo5xk7gpowq

Toward Exploring Novel Organic Materials: MP4-DFT Properties of 4-Amino-3-Iminoindene

Tareq Irshaidat
2017 Molecules  
The N-H/BH 2 substitution was found to have significant influence on the electronic structure of the skeleton.  ...  The N-H/BH2 substitution was found to have significant influence on the electronic structure of the skeleton.  ...  Acknowledgments: Sincere thanks are due to James Herndon at New Mexico State University and Haobin Wang at the University of Colorado, Denver, for previous help.  ... 
doi:10.3390/molecules22050720 pmid:28468290 fatcat:7wzp2pp77bbj5emkdr6yxl2p74

THE MAIN LEITMOTIFS OF CHINESE MEDICINE IN THE CONTEXT OF THE DEVELOPMENT OF MODERN SCIENCE

Ihor A. Sniehyrov, Inna А. Plakhtiienko, Viktoriia O. Kurhanska, Yurii V. Smiianov
2020 Wiadomosci lekarskie (Warsaw, Poland : 1960)  
(the theory of dissipative structures, chaos, autopoiesis), quantum mechanics, as well as the basic patterns of oriental medicine.  ...  Сonclusions: The concept of "integrable system" is equivalent to the concept of "integral quantum-mechanical system"; Integral quantum-mechanical systems (nuclei, atoms, molecules, living objects) in the  ...  Based on the above concept, there is no direct connection between one or another gene and the morphological specificity of the organism.  ... 
doi:10.36740/wlek202005130 fatcat:g726g752c5bwxbgbqjlocoma5m

Combined experimental and theoretical studies of regio- and stereoselectivity in reactions of β-isoxazolyl- and β-imidazolyl enamines with nitrile oxides

Ilya V Efimov, Marsel Z Shafikov, Nikolai A Beliaev, Natalia N Volkova, Tetyana V Beryozkina, Wim Dehaen, Zhijin Fan, Viktoria V Grishko, Gert Lubec, Pavel A Slepukhin, Vasiliy A Bakulev
2016 Beilstein Journal of Organic Chemistry  
Based on the reactivity of azolyl enamines towards hydroxamoyl chlorides, a novel, effective catalyst-free method was elaborated to prepare 4-azolyl-5-substituted isoxazoles that are otherwise difficult  ...  Reactions of β-azolyl enamines and nitrile oxides were studied by both experimental and theoretical methods.  ...  The regioand stereospecificity and the apparent reaction rate increase by the introduction of electron-withdrawing substituents into the benzonitrile oxide structure, allow to presume that the reaction  ... 
doi:10.3762/bjoc.12.233 pmid:28144307 pmcid:PMC5238569 fatcat:jzaiuvqthjgs5nwzmsjwuqy3pa

Introduction [chapter]

Maja Göpel
2016 The Great Mindshift  
Introduction .2 Structure of the Book 1 Introduction .2 Structure of the Book .2 Structure of the Book  ...  Introduction Introduction Introduction .1 It's the Economy, Stupid!  ... 
doi:10.1007/978-3-319-43766-8_1 fatcat:hea6epypg5fz7iybbvmazzuw2a

Transformational Processes in Organizational Life: Symbolic Imprinting and Symbolic Triggers

Dina Aslamazishvili
2019 Social Science Research Network  
Symbolic imprints and triggers transfer specific concept of the organizational life, freeing up the meanings and important orientations for 'homo symbolicus'.  ...  Organizational life is multi-focused symbolic reality today, new and existing employees learn, transfer and transform in working experience. Managerial actions give both real and symbolic results.  ...  In some sense basic behavioural imprinting is displayed in the reactions on triggers in organization.  ... 
doi:10.2139/ssrn.3387948 fatcat:hmsaz2iwvjamhjppu4eqvny4lq

From probabilistic functionalism to a mental simulation of innovation: by collaboration from vulnerabilities to resilient societal systems

Gerald Steiner
2018 Environment Systems and Decisions  
transition processes by extending these thoughts toward (1) the mental process of simulation of innovation; (2) innovation as a crucial intervention for attaining societal resilience and, hence, an important  ...  driver within sustainable transition; and (3) joint representations and collaborative processes for the generation of innovation.  ...  Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creat iveco mmons .org/licen ses/by/4.0/), which permits unrestricted use,  ... 
doi:10.1007/s10669-018-9674-9 fatcat:gi2hrlk67bbj7o2tvbvbhzteju

Transformational Processes in Organizational Life: Symbolic Imprinting and Symbolic Triggers

Dina Aslamazishvili
2019 Zenodo  
Symbolic imprints and triggers transfer specific concept of the organizational life, freeing up the meanings and important orientations for 'homo symbolicus'.  ...  ABSTRACT: Organizational life is multi-focused symbolic reality today, new and existing employees learn, transfer and transform in working experience.  ...  In some sense basic behavioural imprinting is displayed in the reactions on triggers in organization.  ... 
doi:10.5281/zenodo.2651180 fatcat:5h26sxvqvfeg3gx2c3wbmhnisy

The Fundamental Limit and Origin of Complexity in Biological Systems: A New Model for the Origin of Life

Richard L. Amoroso
2004 AIP Conference Proceedings  
of complex self-organized autopoietic systems in 1974.  ...  ; and remains in general concordance with the six-point definition of living systems put forth by Humberto Maturana and his colleagues in their original characterization of living organisms as a class  ...  Many thanks to president Daniel Dubois for years of hard work organizing this series of well organized conferences.  ... 
doi:10.1063/1.1787319 fatcat:k2juwmb25zd6jj7ml2q5ol7ypa

Interpreting Circularity. Circular City Representations Concealing Transition Drivers

Julie Marin, Bruno De Meulder
2018 Sustainability  
This paper conceptualizes the notion of urban circularity. It introduces an analytical framework sorting existing circularity concepts that are based on design and planning characteristics.  ...  Embodying circular economy transition as a sustainable city concept, circularity in cities is increasingly the subject of policy innovations, urban strategies, and research & development agendas.  ...  the conception and writing phase.  ... 
doi:10.3390/su10051310 fatcat:e7bfwt5lnneurgabctqhvxkskq
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