Artigos de revistas sobre o tema "Analyse des interactions non covalentes"
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Kumar, Prashant, Małgorzata Katarzyna Cabaj e Paulina Maria Dominiak. "Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions". Crystals 9, n.º 12 (11 de dezembro de 2019): 668. http://dx.doi.org/10.3390/cryst9120668.
Texto completo da fonteSavoo, Nandini, Frederick P. Malan, Lydia Rhyman e Ponnadurai Ramasami. "Molecular insights of metal–metal interactions in transition metal complexes using computational methods". Pure and Applied Chemistry 93, n.º 5 (1 de maio de 2021): 579–89. http://dx.doi.org/10.1515/pac-2020-1212.
Texto completo da fonteCreste, Geordie, Sihem Groni, Claire Fave, Mathieu Branca e Bernd Schöllhorn. "Comparative study of non-covalent interactions between cationic N-phenylviologens and halides by electrochemistry and NMR: the halogen bonding effect". Faraday Discussions 203 (2017): 301–13. http://dx.doi.org/10.1039/c7fd00082k.
Texto completo da fonteVonderviszt, F., J. Török, S. Lakatos, F. Kilár e P. Závodszky. "Quantitative analysis of the interaction between immune complex and Clq complement subcomponent. The role of interdomain interactions in rabbit IgG in binding of Clq to immune precipitates". Biochemical Journal 243, n.º 2 (15 de abril de 1987): 449–55. http://dx.doi.org/10.1042/bj2430449.
Texto completo da fonteSingh, Omkar, Kunal Sawariya e Polamarasetty Aparoy. "Graphlet signature-based scoring method to estimate protein–ligand binding affinity". Royal Society Open Science 1, n.º 4 (dezembro de 2014): 140306. http://dx.doi.org/10.1098/rsos.140306.
Texto completo da fonteJungclas, Hartmut, Viacheslav V. Komarov, Anna M. Popova e Lothar Schmidt. "Molecular Interactions in Particular Van der Waals Nanoclusters". Zeitschrift für Naturforschung A 72, n.º 1 (1 de janeiro de 2017): 17–23. http://dx.doi.org/10.1515/zna-2016-0213.
Texto completo da fonteMaza, Susana, José L. de Paz e Pedro M. Nieto. "Synthesis of a Fluorous-Tagged Hexasaccharide and Interaction with Growth Factors Using Sugar-Coated Microplates". Molecules 24, n.º 8 (22 de abril de 2019): 1591. http://dx.doi.org/10.3390/molecules24081591.
Texto completo da fonteEtxabide, Alaitz, Maite Arregi, Sara Cabezudo, Pedro Guerrero e Koro de la Caba. "Whey Protein Films for Sustainable Food Packaging: Effect of Incorporated Ascorbic Acid and Environmental Assessment". Polymers 15, n.º 2 (11 de janeiro de 2023): 387. http://dx.doi.org/10.3390/polym15020387.
Texto completo da fonteBjij, Imane, Pritika Ramharack, Shama Khan, Driss Cherqaoui e Mahmoud Soliman. "Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase Through Target-Focused Modelling". Proceedings 22, n.º 1 (14 de novembro de 2019): 103. http://dx.doi.org/10.3390/proceedings2019022103.
Texto completo da fonteHammud, Hassan H., Muhammad Yar, Imene Bayach e Khurshid Ayub. "Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study". Nanomaterials 13, n.º 6 (21 de março de 2023): 1121. http://dx.doi.org/10.3390/nano13061121.
Texto completo da fonteKee, Choon Wee, e Ming Wah Wong. "Pentanidium-Catalyzed Asymmetric Phase-Transfer Conjugate Addition: Prediction of Stereoselectivity via DFT Calculations and Docking Sampling of Transition States, and Origin of Stereoselectivity". Australian Journal of Chemistry 69, n.º 9 (2016): 983. http://dx.doi.org/10.1071/ch16225.
Texto completo da fonteBoro, Mridul, Trishnajyoti Baishya, Antonio Frontera, Miquel Barceló-Oliver e Manjit K. Bhattacharyya. "Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies". Crystals 14, n.º 4 (29 de março de 2024): 318. http://dx.doi.org/10.3390/cryst14040318.
Texto completo da fonteLan, Qiuyu, Lin Li, Hongmin Dong, Dingtao Wu, Hong Chen, Derong Lin, Wen Qin, Wenyu Yang, Thava Vasanthan e Qing Zhang. "Effect of Soybean Soluble Polysaccharide on the Formation of Glucono-δ-Lactone-Induced Soybean Protein Isolate Gel". Polymers 11, n.º 12 (3 de dezembro de 2019): 1997. http://dx.doi.org/10.3390/polym11121997.
Texto completo da fonteWojtkowiak, Kamil, Mariusz Michalczyk, Wiktor Zierkiewicz, Aneta Jezierska e Jarosław J. Panek. "Chalcogen Bond as a Factor Stabilizing Ligand Conformation in the Binding Pocket of Carbonic Anhydrase IX Receptor Mimic". International Journal of Molecular Sciences 23, n.º 22 (8 de novembro de 2022): 13701. http://dx.doi.org/10.3390/ijms232213701.
Texto completo da fonteLai, Hien T. T., e Toan T. Nguyen. "Investigating structural features of dimeric SARS-CoV-2 Mpro catalytic site with bound covalent ligands at physiological temperature". Journal of Physics: Conference Series 2485, n.º 1 (1 de abril de 2023): 012006. http://dx.doi.org/10.1088/1742-6596/2485/1/012006.
Texto completo da fonteSrivastava, Devyani, Om Prakash, Gabriele Kociok-Köhn, Abhinav Kumar, Abdullah Alarifi, Naaser A. Y. Abduh, Mohd Afzal e Mohd Muddassir. "Centrosymmetric Nickel(II) Complexes Derived from Bis-(Dithiocarbamato)piperazine with 1,1′-Bis(diphenylphosphino)ferrocene and 1,2-Bis(diphenylphosphino)ethane) as Ancillary Ligands: Syntheses, Crystal Structure and Computational Studies". Crystals 13, n.º 2 (17 de fevereiro de 2023): 343. http://dx.doi.org/10.3390/cryst13020343.
Texto completo da fonteContreras-Riquelme, Sebastián, Jose-Antonio Garate, Tomas Perez-Acle e Alberto J. M. Martin. "RIP-MD: a tool to study residue interaction networks in protein molecular dynamics". PeerJ 6 (7 de dezembro de 2018): e5998. http://dx.doi.org/10.7717/peerj.5998.
Texto completo da fonteFarias, Sergio A. de S., Kelvyn M. L. Rocha, Érica C. M. Nascimento, Rafael do C. C. de Jesus, Paulo R. Neres e João B. L. Martins. "Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro". International Journal of Molecular Sciences 24, n.º 20 (12 de outubro de 2023): 15113. http://dx.doi.org/10.3390/ijms242015113.
Texto completo da fonteRusso, Simona, Maria Rosaria Acocella, Annaluisa Mariconda, Valentina Volpe, Roberto Pantani e Pasquale Longo. "Mechano Chemical Compatibilization of Polyethylene with Graphite by Means of a Suitable Ester". Polymers 15, n.º 13 (21 de junho de 2023): 2770. http://dx.doi.org/10.3390/polym15132770.
Texto completo da fonteGómez, Santiago, Sara Gómez, Jorge David, Doris Guerra, Chiara Cappelli e Albeiro Restrepo. "Dissecting Bonding Interactions in Cysteine Dimers". Molecules 27, n.º 24 (7 de dezembro de 2022): 8665. http://dx.doi.org/10.3390/molecules27248665.
Texto completo da fonteLei, Fengying, Qingyu Liu, Yeshuang Zhong, Xinai Cui, Jie Yu, Zuquan Hu, Gang Feng, Zhu Zeng e Tao Lu. "Computational Insight into the Nature and Strength of the π-Hole Type Chalcogen∙∙∙Chalcogen Interactions in the XO2∙∙∙CH3YCH3 Complexes (X = S, Se, Te; Y = O, S, Se, Te)". International Journal of Molecular Sciences 24, n.º 22 (10 de novembro de 2023): 16193. http://dx.doi.org/10.3390/ijms242216193.
Texto completo da fonteDi Martino, Jessica, Manuel Arcieri, Francesco Madeddu, Michele Pieroni, Giovanni Carotenuto, Paolo Bottoni, Lorenzo Botta, Tiziana Castrignanò, Sofia Gabellone e Raffaele Saladino. "Molecular Dynamics Investigations of Human DNA-Topoisomerase I Interacting with Novel Dewar Valence Photo-Adducts: Insights into Inhibitory Activity". International Journal of Molecular Sciences 25, n.º 1 (23 de dezembro de 2023): 234. http://dx.doi.org/10.3390/ijms25010234.
Texto completo da fonteQuiñonero, David, e Antonio Frontera. "Benzene, an Unexpected Binding Unit in Anion–π Recognition: The Critical Role of CH/π Interactions". Sci 4, n.º 3 (22 de agosto de 2022): 32. http://dx.doi.org/10.3390/sci4030032.
Texto completo da fontePark, Hyunhang, e Sung Hoon Lee. "Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective". Polymers 13, n.º 14 (8 de julho de 2021): 2244. http://dx.doi.org/10.3390/polym13142244.
Texto completo da fonteGholivand, Khodayar, Kaveh Farshadfar, S. Mark Roe, Mahdieh Hosseini e Akram Gholami. "Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach". CrystEngComm 18, n.º 37 (2016): 7104–15. http://dx.doi.org/10.1039/c6ce01339b.
Texto completo da fonteFalcioni, Fabio, Sophie Bennett, Pallas Stroer-Jarvis e Paul L. A. Popelier. "Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study". Molecules 29, n.º 5 (28 de fevereiro de 2024): 1043. http://dx.doi.org/10.3390/molecules29051043.
Texto completo da fonteDong, Wen-Shuai, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li e Jian-Guo Zhang. "Synthesis, Crystal Structure, and Characterization of Energetic Salts Based on 3,5-Diamino-4H-Pyrazol-4-One Oxime". Molecules 28, n.º 1 (3 de janeiro de 2023): 457. http://dx.doi.org/10.3390/molecules28010457.
Texto completo da fonteMohammad Fuad, Nur Adlin Sofiya, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil e Norlin Shuhaime. "Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface". Trends in Sciences 20, n.º 6 (16 de março de 2023): 6558. http://dx.doi.org/10.48048/tis.2023.6558.
Texto completo da fonteAarabi, Mohammad, Samira Gholami e Sławomir J. Grabowski. "Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds". Molecules 26, n.º 22 (17 de novembro de 2021): 6939. http://dx.doi.org/10.3390/molecules26226939.
Texto completo da fonteNagurniak, Glaucio R., Maurício J. Piotrowski, Àlvaro Muñoz-Castro, João B. S. Cascaldi, Renato L. T. Parreira e Giovanni F. Caramori. "What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host–guest interactions". Physical Chemistry Chemical Physics 22, n.º 34 (2020): 19213–22. http://dx.doi.org/10.1039/d0cp01821j.
Texto completo da fonteXie, Lei, Nan Xiao, Lu Li, Xinan Xie e Yan Li. "Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers". International Journal of Molecular Sciences 21, n.º 11 (10 de junho de 2020): 4139. http://dx.doi.org/10.3390/ijms21114139.
Texto completo da fonteLim, Jaebum, Vincent M. Lynch, Ramakrishna Edupuganti, Andrew Ellington e Eric V. Anslyn. "Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes". Dalton Transactions 45, n.º 26 (2016): 10585–98. http://dx.doi.org/10.1039/c6dt00473c.
Texto completo da fonteMoreno-Alcántar, Guillermo, José Manuel Guevara-Vela, Rafael Delgadillo-Ruíz, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo e Hugo Torrens. "Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates". New Journal of Chemistry 41, n.º 19 (2017): 10537–41. http://dx.doi.org/10.1039/c7nj02202f.
Texto completo da fonteStondus, Jigmat, e Rajni Kant. "CAMBRIDGE STRUCTURE DATABASE ANALYSIS OF MOLECULAR INTERACTION ENERGIES IN BROMINESUBSTITUTED COUMARIN STRUCTURES". RASAYAN Journal of Chemistry 15, n.º 02 (2022): 991–1008. http://dx.doi.org/10.31788/rjc.2022.1526853.
Texto completo da fonteBrinda, K. V., Avadhesha Surolia e Sarawathi Vishveshwara. "Insights into the quaternary association of proteins through structure graphs: a case study of lectins". Biochemical Journal 391, n.º 1 (26 de setembro de 2005): 1–15. http://dx.doi.org/10.1042/bj20050434.
Texto completo da fonteSwierczynski, Dariusz, Roman Luboradzki, Grigori Dolgonos, Janusz Lipkowski e Hans-Jörg Schneider. "Non-Covalent Interactions of Organic Halogen Compounds with Aromatic Systems – Analyses of Crystal Structure Data". European Journal of Organic Chemistry 2005, n.º 6 (março de 2005): 1172–77. http://dx.doi.org/10.1002/ejoc.200400446.
Texto completo da fonteSharma, Pranay, Rosa M. Gomila, Miquel Barceló-Oliver, Akalesh K. Verma, Diksha Dutta, Antonio Frontera e Manjit K. Bhattacharyya. "Unconventional Dual Donor-Acceptor Topologies of Aromatic Rings in Amine-Based Polymeric Tetrahedral Zn(II) Compounds Involving Unusual Non-Covalent Contacts: Antiproliferative Evaluation and Theoretical Studies". Crystals 13, n.º 3 (23 de fevereiro de 2023): 382. http://dx.doi.org/10.3390/cryst13030382.
Texto completo da fonteKia, Reza, e Azadeh Kalaghchi. "Structural, Non-Covalent Interaction, and Natural Bond Orbital Studies on Bromido-Tricarbonyl Rhenium(I) Complexes Bearing Alkyl-Substituted 1,4-Diazabutadiene (DAB) Ligands". Crystals 10, n.º 4 (1 de abril de 2020): 267. http://dx.doi.org/10.3390/cryst10040267.
Texto completo da fonteKrupka, Katarzyna M., Sylwia Banach, Michał Pocheć, Jarosław J. Panek e Aneta Jezierska. "Making and Breaking—Insight into the Symmetry of Salen Analogues". Symmetry 15, n.º 2 (5 de fevereiro de 2023): 424. http://dx.doi.org/10.3390/sym15020424.
Texto completo da fonteSáenz-Tavera, Isabel del Carmen, e Victor M. Rosas-García. "Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate". Physical Chemistry Chemical Physics 21, n.º 10 (2019): 5744–58. http://dx.doi.org/10.1039/c8cp06353b.
Texto completo da fonteFreitas-Marques, Maria Betânia de, Wagner da Nova Mussel1, Maria Irene Yoshida, Christian Fernandes, Tércio Assunção Pedros e Pedro Henrique Reis da Silva. "Interações químicas entre monômero e molécula molde em polímeros com impressão molecular, o EGDMA: 2-VP (4: 1) - estudo de caso MIP lumefantrina". Journal of Experimental Techniques and Instrumentation 4, n.º 04 (19 de dezembro de 2021): 56–76. http://dx.doi.org/10.30609/jeti.v4i04.14486.
Texto completo da fonteHosseinzadeh, Maryamossadat, Shiva Masoudi, Nasrin Masnabadi e Fatemeh Azarakhshi. "Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems". Materials Research Express 9, n.º 4 (1 de abril de 2022): 045002. http://dx.doi.org/10.1088/2053-1591/ac60e1.
Texto completo da fonteShen, Jian-Xin, Wen-Wen Du, Yuan-Ling Xia, Zhi-Bi Zhang, Ze-Fen Yu, Yun-Xin Fu e Shu-Qun Liu. "Identification of and Mechanistic Insights into SARS-CoV-2 Main Protease Non-Covalent Inhibitors: An In-Silico Study". International Journal of Molecular Sciences 24, n.º 4 (20 de fevereiro de 2023): 4237. http://dx.doi.org/10.3390/ijms24044237.
Texto completo da fonteMahmoudi, Ghodrat, Marjan Abedi, Simon E. Lawrence, Ennio Zangrando, Maria G. Babashkina, Axel Klein, Antonio Frontera e Damir A. Safin. "Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide". Molecules 25, n.º 18 (4 de setembro de 2020): 4056. http://dx.doi.org/10.3390/molecules25184056.
Texto completo da fonteDomingo, Luis R., Mar Ríos-Gutiérrez e Patricia Pérez. "An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones". Organic & Biomolecular Chemistry 14, n.º 44 (2016): 10427–36. http://dx.doi.org/10.1039/c6ob01989g.
Texto completo da fonteVaradwaj, Pradeep R. "Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?" International Journal of Molecular Sciences 25, n.º 9 (23 de abril de 2024): 4587. http://dx.doi.org/10.3390/ijms25094587.
Texto completo da fonteShen, Yu, Mengling Lv, Zhenyue Tang, Wei Liu, Yusong Zhang, Fei Teng, Xu Wang, Meili Shao e Yujun Jiang. "Soy Protein Isolate Interacted with Acrylamide to Reduce the Release of Acrylamide in the In Vitro Digestion Model". Foods 12, n.º 6 (8 de março de 2023): 1136. http://dx.doi.org/10.3390/foods12061136.
Texto completo da fonteMoreno-Alcántar, Guillermo, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo e Hugo Torrens. "π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)". Dalton Transactions 46, n.º 37 (2017): 12456–65. http://dx.doi.org/10.1039/c7dt00961e.
Texto completo da fonteKim, Ju Yaen, Misaki Kinoshita, Satoshi Kume, Hanke GT, Toshihiko Sugiki, John E. Ladbury, Chojiro Kojima et al. "Non-covalent forces tune the electron transfer complex between ferredoxin and sulfite reductase to optimize enzymatic activity". Biochemical Journal 473, n.º 21 (27 de outubro de 2016): 3837–54. http://dx.doi.org/10.1042/bcj20160658.
Texto completo da fonteGumus, Ilkay, Ummuhan Solmaz, Gun Binzet, Ebru Keskin, Birdal Arslan e Hakan Arslan. "Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions". Journal of Molecular Structure 1157 (abril de 2018): 78–88. http://dx.doi.org/10.1016/j.molstruc.2017.12.017.
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