Articoli di riviste sul 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. 12 (11 dicembre 2019): 668. http://dx.doi.org/10.3390/cryst9120668.
Savoo, 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. 5 (1 maggio 2021): 579–89. http://dx.doi.org/10.1515/pac-2020-1212.
Creste, 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.
Vonderviszt, 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. 2 (15 aprile 1987): 449–55. http://dx.doi.org/10.1042/bj2430449.
Singh, Omkar, Kunal Sawariya e Polamarasetty Aparoy. "Graphlet signature-based scoring method to estimate protein–ligand binding affinity". Royal Society Open Science 1, n. 4 (dicembre 2014): 140306. http://dx.doi.org/10.1098/rsos.140306.
Jungclas, Hartmut, Viacheslav V. Komarov, Anna M. Popova e Lothar Schmidt. "Molecular Interactions in Particular Van der Waals Nanoclusters". Zeitschrift für Naturforschung A 72, n. 1 (1 gennaio 2017): 17–23. http://dx.doi.org/10.1515/zna-2016-0213.
Maza, 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. 8 (22 aprile 2019): 1591. http://dx.doi.org/10.3390/molecules24081591.
Etxabide, 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. 2 (11 gennaio 2023): 387. http://dx.doi.org/10.3390/polym15020387.
Bjij, 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. 1 (14 novembre 2019): 103. http://dx.doi.org/10.3390/proceedings2019022103.
Hammud, 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. 6 (21 marzo 2023): 1121. http://dx.doi.org/10.3390/nano13061121.
Kee, 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. 9 (2016): 983. http://dx.doi.org/10.1071/ch16225.
Boro, 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. 4 (29 marzo 2024): 318. http://dx.doi.org/10.3390/cryst14040318.
Lan, 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. 12 (3 dicembre 2019): 1997. http://dx.doi.org/10.3390/polym11121997.
Wojtkowiak, 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. 22 (8 novembre 2022): 13701. http://dx.doi.org/10.3390/ijms232213701.
Lai, 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. 1 (1 aprile 2023): 012006. http://dx.doi.org/10.1088/1742-6596/2485/1/012006.
Srivastava, 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. 2 (17 febbraio 2023): 343. http://dx.doi.org/10.3390/cryst13020343.
Contreras-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 dicembre 2018): e5998. http://dx.doi.org/10.7717/peerj.5998.
Farias, 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. 20 (12 ottobre 2023): 15113. http://dx.doi.org/10.3390/ijms242015113.
Russo, 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. 13 (21 giugno 2023): 2770. http://dx.doi.org/10.3390/polym15132770.
Gómez, Santiago, Sara Gómez, Jorge David, Doris Guerra, Chiara Cappelli e Albeiro Restrepo. "Dissecting Bonding Interactions in Cysteine Dimers". Molecules 27, n. 24 (7 dicembre 2022): 8665. http://dx.doi.org/10.3390/molecules27248665.
Lei, 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. 22 (10 novembre 2023): 16193. http://dx.doi.org/10.3390/ijms242216193.
Di 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. 1 (23 dicembre 2023): 234. http://dx.doi.org/10.3390/ijms25010234.
Quiñonero, David, e Antonio Frontera. "Benzene, an Unexpected Binding Unit in Anion–π Recognition: The Critical Role of CH/π Interactions". Sci 4, n. 3 (22 agosto 2022): 32. http://dx.doi.org/10.3390/sci4030032.
Park, Hyunhang, e Sung Hoon Lee. "Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective". Polymers 13, n. 14 (8 luglio 2021): 2244. http://dx.doi.org/10.3390/polym13142244.
Gholivand, 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. 37 (2016): 7104–15. http://dx.doi.org/10.1039/c6ce01339b.
Falcioni, 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. 5 (28 febbraio 2024): 1043. http://dx.doi.org/10.3390/molecules29051043.
Dong, 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. 1 (3 gennaio 2023): 457. http://dx.doi.org/10.3390/molecules28010457.
Mohammad 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. 6 (16 marzo 2023): 6558. http://dx.doi.org/10.48048/tis.2023.6558.
Aarabi, Mohammad, Samira Gholami e Sławomir J. Grabowski. "Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds". Molecules 26, n. 22 (17 novembre 2021): 6939. http://dx.doi.org/10.3390/molecules26226939.
Nagurniak, 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. 34 (2020): 19213–22. http://dx.doi.org/10.1039/d0cp01821j.
Xie, 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. 11 (10 giugno 2020): 4139. http://dx.doi.org/10.3390/ijms21114139.
Lim, 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. 26 (2016): 10585–98. http://dx.doi.org/10.1039/c6dt00473c.
Moreno-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. 19 (2017): 10537–41. http://dx.doi.org/10.1039/c7nj02202f.
Stondus, Jigmat, e Rajni Kant. "CAMBRIDGE STRUCTURE DATABASE ANALYSIS OF MOLECULAR INTERACTION ENERGIES IN BROMINESUBSTITUTED COUMARIN STRUCTURES". RASAYAN Journal of Chemistry 15, n. 02 (2022): 991–1008. http://dx.doi.org/10.31788/rjc.2022.1526853.
Brinda, 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. 1 (26 settembre 2005): 1–15. http://dx.doi.org/10.1042/bj20050434.
Swierczynski, 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. 6 (marzo 2005): 1172–77. http://dx.doi.org/10.1002/ejoc.200400446.
Sharma, 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. 3 (23 febbraio 2023): 382. http://dx.doi.org/10.3390/cryst13030382.
Kia, 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. 4 (1 aprile 2020): 267. http://dx.doi.org/10.3390/cryst10040267.
Krupka, 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. 2 (5 febbraio 2023): 424. http://dx.doi.org/10.3390/sym15020424.
Sáenz-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. 10 (2019): 5744–58. http://dx.doi.org/10.1039/c8cp06353b.
Freitas-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. 04 (19 dicembre 2021): 56–76. http://dx.doi.org/10.30609/jeti.v4i04.14486.
Hosseinzadeh, 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. 4 (1 aprile 2022): 045002. http://dx.doi.org/10.1088/2053-1591/ac60e1.
Shen, 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. 4 (20 febbraio 2023): 4237. http://dx.doi.org/10.3390/ijms24044237.
Mahmoudi, 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. 18 (4 settembre 2020): 4056. http://dx.doi.org/10.3390/molecules25184056.
Domingo, 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. 44 (2016): 10427–36. http://dx.doi.org/10.1039/c6ob01989g.
Varadwaj, Pradeep R. "Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?" International Journal of Molecular Sciences 25, n. 9 (23 aprile 2024): 4587. http://dx.doi.org/10.3390/ijms25094587.
Shen, 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. 6 (8 marzo 2023): 1136. http://dx.doi.org/10.3390/foods12061136.
Moreno-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. 37 (2017): 12456–65. http://dx.doi.org/10.1039/c7dt00961e.
Kim, 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. 21 (27 ottobre 2016): 3837–54. http://dx.doi.org/10.1042/bcj20160658.
Gumus, 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 (aprile 2018): 78–88. http://dx.doi.org/10.1016/j.molstruc.2017.12.017.