Artículos de revistas sobre el tema "Analyse des interactions non covalentes"
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Kumar, Prashant, Małgorzata Katarzyna Cabaj y 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 diciembre de 2019): 668. http://dx.doi.org/10.3390/cryst9120668.
Texto completoSavoo, Nandini, Frederick P. Malan, Lydia Rhyman y 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 mayo de 2021): 579–89. http://dx.doi.org/10.1515/pac-2020-1212.
Texto completoCreste, Geordie, Sihem Groni, Claire Fave, Mathieu Branca y 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 completoVonderviszt, F., J. Török, S. Lakatos, F. Kilár y 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 completoSingh, Omkar, Kunal Sawariya y Polamarasetty Aparoy. "Graphlet signature-based scoring method to estimate protein–ligand binding affinity". Royal Society Open Science 1, n.º 4 (diciembre de 2014): 140306. http://dx.doi.org/10.1098/rsos.140306.
Texto completoJungclas, Hartmut, Viacheslav V. Komarov, Anna M. Popova y Lothar Schmidt. "Molecular Interactions in Particular Van der Waals Nanoclusters". Zeitschrift für Naturforschung A 72, n.º 1 (1 de enero de 2017): 17–23. http://dx.doi.org/10.1515/zna-2016-0213.
Texto completoMaza, Susana, José L. de Paz y 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 completoEtxabide, Alaitz, Maite Arregi, Sara Cabezudo, Pedro Guerrero y 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 enero de 2023): 387. http://dx.doi.org/10.3390/polym15020387.
Texto completoBjij, Imane, Pritika Ramharack, Shama Khan, Driss Cherqaoui y Mahmoud Soliman. "Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase Through Target-Focused Modelling". Proceedings 22, n.º 1 (14 de noviembre de 2019): 103. http://dx.doi.org/10.3390/proceedings2019022103.
Texto completoHammud, Hassan H., Muhammad Yar, Imene Bayach y 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 marzo de 2023): 1121. http://dx.doi.org/10.3390/nano13061121.
Texto completoKee, Choon Wee y 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 completoBoro, Mridul, Trishnajyoti Baishya, Antonio Frontera, Miquel Barceló-Oliver y 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 marzo de 2024): 318. http://dx.doi.org/10.3390/cryst14040318.
Texto completoLan, Qiuyu, Lin Li, Hongmin Dong, Dingtao Wu, Hong Chen, Derong Lin, Wen Qin, Wenyu Yang, Thava Vasanthan y 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 diciembre de 2019): 1997. http://dx.doi.org/10.3390/polym11121997.
Texto completoWojtkowiak, Kamil, Mariusz Michalczyk, Wiktor Zierkiewicz, Aneta Jezierska y 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 noviembre de 2022): 13701. http://dx.doi.org/10.3390/ijms232213701.
Texto completoLai, Hien T. T. y 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 completoSrivastava, Devyani, Om Prakash, Gabriele Kociok-Köhn, Abhinav Kumar, Abdullah Alarifi, Naaser A. Y. Abduh, Mohd Afzal y 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 febrero de 2023): 343. http://dx.doi.org/10.3390/cryst13020343.
Texto completoContreras-Riquelme, Sebastián, Jose-Antonio Garate, Tomas Perez-Acle y Alberto J. M. Martin. "RIP-MD: a tool to study residue interaction networks in protein molecular dynamics". PeerJ 6 (7 de diciembre de 2018): e5998. http://dx.doi.org/10.7717/peerj.5998.
Texto completoFarias, Sergio A. de S., Kelvyn M. L. Rocha, Érica C. M. Nascimento, Rafael do C. C. de Jesus, Paulo R. Neres y 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 octubre de 2023): 15113. http://dx.doi.org/10.3390/ijms242015113.
Texto completoRusso, Simona, Maria Rosaria Acocella, Annaluisa Mariconda, Valentina Volpe, Roberto Pantani y Pasquale Longo. "Mechano Chemical Compatibilization of Polyethylene with Graphite by Means of a Suitable Ester". Polymers 15, n.º 13 (21 de junio de 2023): 2770. http://dx.doi.org/10.3390/polym15132770.
Texto completoGómez, Santiago, Sara Gómez, Jorge David, Doris Guerra, Chiara Cappelli y Albeiro Restrepo. "Dissecting Bonding Interactions in Cysteine Dimers". Molecules 27, n.º 24 (7 de diciembre de 2022): 8665. http://dx.doi.org/10.3390/molecules27248665.
Texto completoLei, Fengying, Qingyu Liu, Yeshuang Zhong, Xinai Cui, Jie Yu, Zuquan Hu, Gang Feng, Zhu Zeng y 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 noviembre de 2023): 16193. http://dx.doi.org/10.3390/ijms242216193.
Texto completoDi Martino, Jessica, Manuel Arcieri, Francesco Madeddu, Michele Pieroni, Giovanni Carotenuto, Paolo Bottoni, Lorenzo Botta, Tiziana Castrignanò, Sofia Gabellone y 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 diciembre de 2023): 234. http://dx.doi.org/10.3390/ijms25010234.
Texto completoQuiñonero, David y 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 completoPark, Hyunhang y 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 julio de 2021): 2244. http://dx.doi.org/10.3390/polym13142244.
Texto completoGholivand, Khodayar, Kaveh Farshadfar, S. Mark Roe, Mahdieh Hosseini y 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 completoFalcioni, Fabio, Sophie Bennett, Pallas Stroer-Jarvis y Paul L. A. Popelier. "Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study". Molecules 29, n.º 5 (28 de febrero de 2024): 1043. http://dx.doi.org/10.3390/molecules29051043.
Texto completoDong, Wen-Shuai, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li y 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 enero de 2023): 457. http://dx.doi.org/10.3390/molecules28010457.
Texto completoMohammad Fuad, Nur Adlin Sofiya, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil y 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 marzo de 2023): 6558. http://dx.doi.org/10.48048/tis.2023.6558.
Texto completoAarabi, Mohammad, Samira Gholami y Sławomir J. Grabowski. "Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds". Molecules 26, n.º 22 (17 de noviembre de 2021): 6939. http://dx.doi.org/10.3390/molecules26226939.
Texto completoNagurniak, Glaucio R., Maurício J. Piotrowski, Àlvaro Muñoz-Castro, João B. S. Cascaldi, Renato L. T. Parreira y 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 completoXie, Lei, Nan Xiao, Lu Li, Xinan Xie y 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 junio de 2020): 4139. http://dx.doi.org/10.3390/ijms21114139.
Texto completoLim, Jaebum, Vincent M. Lynch, Ramakrishna Edupuganti, Andrew Ellington y 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 completoMoreno-Alcántar, Guillermo, José Manuel Guevara-Vela, Rafael Delgadillo-Ruíz, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo y 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 completoStondus, Jigmat y 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 completoBrinda, K. V., Avadhesha Surolia y 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 septiembre de 2005): 1–15. http://dx.doi.org/10.1042/bj20050434.
Texto completoSwierczynski, Dariusz, Roman Luboradzki, Grigori Dolgonos, Janusz Lipkowski y 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 (marzo de 2005): 1172–77. http://dx.doi.org/10.1002/ejoc.200400446.
Texto completoSharma, Pranay, Rosa M. Gomila, Miquel Barceló-Oliver, Akalesh K. Verma, Diksha Dutta, Antonio Frontera y 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 febrero de 2023): 382. http://dx.doi.org/10.3390/cryst13030382.
Texto completoKia, Reza y 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 completoKrupka, Katarzyna M., Sylwia Banach, Michał Pocheć, Jarosław J. Panek y Aneta Jezierska. "Making and Breaking—Insight into the Symmetry of Salen Analogues". Symmetry 15, n.º 2 (5 de febrero de 2023): 424. http://dx.doi.org/10.3390/sym15020424.
Texto completoSáenz-Tavera, Isabel del Carmen y 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 completoFreitas-Marques, Maria Betânia de, Wagner da Nova Mussel1, Maria Irene Yoshida, Christian Fernandes, Tércio Assunção Pedros y 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 diciembre de 2021): 56–76. http://dx.doi.org/10.30609/jeti.v4i04.14486.
Texto completoHosseinzadeh, Maryamossadat, Shiva Masoudi, Nasrin Masnabadi y 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 completoShen, Jian-Xin, Wen-Wen Du, Yuan-Ling Xia, Zhi-Bi Zhang, Ze-Fen Yu, Yun-Xin Fu y 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 febrero de 2023): 4237. http://dx.doi.org/10.3390/ijms24044237.
Texto completoMahmoudi, Ghodrat, Marjan Abedi, Simon E. Lawrence, Ennio Zangrando, Maria G. Babashkina, Axel Klein, Antonio Frontera y 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 septiembre de 2020): 4056. http://dx.doi.org/10.3390/molecules25184056.
Texto completoDomingo, Luis R., Mar Ríos-Gutiérrez y 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 completoVaradwaj, 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 completoShen, Yu, Mengling Lv, Zhenyue Tang, Wei Liu, Yusong Zhang, Fei Teng, Xu Wang, Meili Shao y 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 marzo de 2023): 1136. http://dx.doi.org/10.3390/foods12061136.
Texto completoMoreno-Alcántar, Guillermo, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo y 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 completoKim, 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 octubre de 2016): 3837–54. http://dx.doi.org/10.1042/bcj20160658.
Texto completoGumus, Ilkay, Ummuhan Solmaz, Gun Binzet, Ebru Keskin, Birdal Arslan y 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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