Zeitschriftenartikel zum Thema „Analyse des interactions non covalentes“
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Kumar, Prashant, Małgorzata Katarzyna Cabaj und Paulina Maria Dominiak. „Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions“. Crystals 9, Nr. 12 (11.12.2019): 668. http://dx.doi.org/10.3390/cryst9120668.
Der volle Inhalt der QuelleSavoo, Nandini, Frederick P. Malan, Lydia Rhyman und Ponnadurai Ramasami. „Molecular insights of metal–metal interactions in transition metal complexes using computational methods“. Pure and Applied Chemistry 93, Nr. 5 (01.05.2021): 579–89. http://dx.doi.org/10.1515/pac-2020-1212.
Der volle Inhalt der QuelleCreste, Geordie, Sihem Groni, Claire Fave, Mathieu Branca und 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.
Der volle Inhalt der QuelleVonderviszt, F., J. Török, S. Lakatos, F. Kilár und 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, Nr. 2 (15.04.1987): 449–55. http://dx.doi.org/10.1042/bj2430449.
Der volle Inhalt der QuelleSingh, Omkar, Kunal Sawariya und Polamarasetty Aparoy. „Graphlet signature-based scoring method to estimate protein–ligand binding affinity“. Royal Society Open Science 1, Nr. 4 (Dezember 2014): 140306. http://dx.doi.org/10.1098/rsos.140306.
Der volle Inhalt der QuelleJungclas, Hartmut, Viacheslav V. Komarov, Anna M. Popova und Lothar Schmidt. „Molecular Interactions in Particular Van der Waals Nanoclusters“. Zeitschrift für Naturforschung A 72, Nr. 1 (01.01.2017): 17–23. http://dx.doi.org/10.1515/zna-2016-0213.
Der volle Inhalt der QuelleMaza, Susana, José L. de Paz und Pedro M. Nieto. „Synthesis of a Fluorous-Tagged Hexasaccharide and Interaction with Growth Factors Using Sugar-Coated Microplates“. Molecules 24, Nr. 8 (22.04.2019): 1591. http://dx.doi.org/10.3390/molecules24081591.
Der volle Inhalt der QuelleEtxabide, Alaitz, Maite Arregi, Sara Cabezudo, Pedro Guerrero und Koro de la Caba. „Whey Protein Films for Sustainable Food Packaging: Effect of Incorporated Ascorbic Acid and Environmental Assessment“. Polymers 15, Nr. 2 (11.01.2023): 387. http://dx.doi.org/10.3390/polym15020387.
Der volle Inhalt der QuelleBjij, Imane, Pritika Ramharack, Shama Khan, Driss Cherqaoui und Mahmoud Soliman. „Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase Through Target-Focused Modelling“. Proceedings 22, Nr. 1 (14.11.2019): 103. http://dx.doi.org/10.3390/proceedings2019022103.
Der volle Inhalt der QuelleHammud, Hassan H., Muhammad Yar, Imene Bayach und Khurshid Ayub. „Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study“. Nanomaterials 13, Nr. 6 (21.03.2023): 1121. http://dx.doi.org/10.3390/nano13061121.
Der volle Inhalt der QuelleKee, Choon Wee, und 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, Nr. 9 (2016): 983. http://dx.doi.org/10.1071/ch16225.
Der volle Inhalt der QuelleBoro, Mridul, Trishnajyoti Baishya, Antonio Frontera, Miquel Barceló-Oliver und 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, Nr. 4 (29.03.2024): 318. http://dx.doi.org/10.3390/cryst14040318.
Der volle Inhalt der QuelleLan, Qiuyu, Lin Li, Hongmin Dong, Dingtao Wu, Hong Chen, Derong Lin, Wen Qin, Wenyu Yang, Thava Vasanthan und Qing Zhang. „Effect of Soybean Soluble Polysaccharide on the Formation of Glucono-δ-Lactone-Induced Soybean Protein Isolate Gel“. Polymers 11, Nr. 12 (03.12.2019): 1997. http://dx.doi.org/10.3390/polym11121997.
Der volle Inhalt der QuelleWojtkowiak, Kamil, Mariusz Michalczyk, Wiktor Zierkiewicz, Aneta Jezierska und 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, Nr. 22 (08.11.2022): 13701. http://dx.doi.org/10.3390/ijms232213701.
Der volle Inhalt der QuelleLai, Hien T. T., und 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, Nr. 1 (01.04.2023): 012006. http://dx.doi.org/10.1088/1742-6596/2485/1/012006.
Der volle Inhalt der QuelleSrivastava, Devyani, Om Prakash, Gabriele Kociok-Köhn, Abhinav Kumar, Abdullah Alarifi, Naaser A. Y. Abduh, Mohd Afzal und 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, Nr. 2 (17.02.2023): 343. http://dx.doi.org/10.3390/cryst13020343.
Der volle Inhalt der QuelleContreras-Riquelme, Sebastián, Jose-Antonio Garate, Tomas Perez-Acle und Alberto J. M. Martin. „RIP-MD: a tool to study residue interaction networks in protein molecular dynamics“. PeerJ 6 (07.12.2018): e5998. http://dx.doi.org/10.7717/peerj.5998.
Der volle Inhalt der QuelleFarias, Sergio A. de S., Kelvyn M. L. Rocha, Érica C. M. Nascimento, Rafael do C. C. de Jesus, Paulo R. Neres und João B. L. Martins. „Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro“. International Journal of Molecular Sciences 24, Nr. 20 (12.10.2023): 15113. http://dx.doi.org/10.3390/ijms242015113.
Der volle Inhalt der QuelleRusso, Simona, Maria Rosaria Acocella, Annaluisa Mariconda, Valentina Volpe, Roberto Pantani und Pasquale Longo. „Mechano Chemical Compatibilization of Polyethylene with Graphite by Means of a Suitable Ester“. Polymers 15, Nr. 13 (21.06.2023): 2770. http://dx.doi.org/10.3390/polym15132770.
Der volle Inhalt der QuelleGómez, Santiago, Sara Gómez, Jorge David, Doris Guerra, Chiara Cappelli und Albeiro Restrepo. „Dissecting Bonding Interactions in Cysteine Dimers“. Molecules 27, Nr. 24 (07.12.2022): 8665. http://dx.doi.org/10.3390/molecules27248665.
Der volle Inhalt der QuelleLei, Fengying, Qingyu Liu, Yeshuang Zhong, Xinai Cui, Jie Yu, Zuquan Hu, Gang Feng, Zhu Zeng und 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, Nr. 22 (10.11.2023): 16193. http://dx.doi.org/10.3390/ijms242216193.
Der volle Inhalt der QuelleDi Martino, Jessica, Manuel Arcieri, Francesco Madeddu, Michele Pieroni, Giovanni Carotenuto, Paolo Bottoni, Lorenzo Botta, Tiziana Castrignanò, Sofia Gabellone und 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, Nr. 1 (23.12.2023): 234. http://dx.doi.org/10.3390/ijms25010234.
Der volle Inhalt der QuelleQuiñonero, David, und Antonio Frontera. „Benzene, an Unexpected Binding Unit in Anion–π Recognition: The Critical Role of CH/π Interactions“. Sci 4, Nr. 3 (22.08.2022): 32. http://dx.doi.org/10.3390/sci4030032.
Der volle Inhalt der QuellePark, Hyunhang, und Sung Hoon Lee. „Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective“. Polymers 13, Nr. 14 (08.07.2021): 2244. http://dx.doi.org/10.3390/polym13142244.
Der volle Inhalt der QuelleGholivand, Khodayar, Kaveh Farshadfar, S. Mark Roe, Mahdieh Hosseini und 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, Nr. 37 (2016): 7104–15. http://dx.doi.org/10.1039/c6ce01339b.
Der volle Inhalt der QuelleFalcioni, Fabio, Sophie Bennett, Pallas Stroer-Jarvis und Paul L. A. Popelier. „Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study“. Molecules 29, Nr. 5 (28.02.2024): 1043. http://dx.doi.org/10.3390/molecules29051043.
Der volle Inhalt der QuelleDong, Wen-Shuai, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li und Jian-Guo Zhang. „Synthesis, Crystal Structure, and Characterization of Energetic Salts Based on 3,5-Diamino-4H-Pyrazol-4-One Oxime“. Molecules 28, Nr. 1 (03.01.2023): 457. http://dx.doi.org/10.3390/molecules28010457.
Der volle Inhalt der QuelleMohammad Fuad, Nur Adlin Sofiya, Lee Sin Ang, Nur Najwa Alyani Mohd Nabil und Norlin Shuhaime. „Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface“. Trends in Sciences 20, Nr. 6 (16.03.2023): 6558. http://dx.doi.org/10.48048/tis.2023.6558.
Der volle Inhalt der QuelleAarabi, Mohammad, Samira Gholami und Sławomir J. Grabowski. „Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds“. Molecules 26, Nr. 22 (17.11.2021): 6939. http://dx.doi.org/10.3390/molecules26226939.
Der volle Inhalt der QuelleNagurniak, Glaucio R., Maurício J. Piotrowski, Àlvaro Muñoz-Castro, João B. S. Cascaldi, Renato L. T. Parreira und 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, Nr. 34 (2020): 19213–22. http://dx.doi.org/10.1039/d0cp01821j.
Der volle Inhalt der QuelleXie, Lei, Nan Xiao, Lu Li, Xinan Xie und Yan Li. „Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers“. International Journal of Molecular Sciences 21, Nr. 11 (10.06.2020): 4139. http://dx.doi.org/10.3390/ijms21114139.
Der volle Inhalt der QuelleLim, Jaebum, Vincent M. Lynch, Ramakrishna Edupuganti, Andrew Ellington und Eric V. Anslyn. „Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes“. Dalton Transactions 45, Nr. 26 (2016): 10585–98. http://dx.doi.org/10.1039/c6dt00473c.
Der volle Inhalt der QuelleMoreno-Alcántar, Guillermo, José Manuel Guevara-Vela, Rafael Delgadillo-Ruíz, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo und Hugo Torrens. „Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates“. New Journal of Chemistry 41, Nr. 19 (2017): 10537–41. http://dx.doi.org/10.1039/c7nj02202f.
Der volle Inhalt der QuelleStondus, Jigmat, und Rajni Kant. „CAMBRIDGE STRUCTURE DATABASE ANALYSIS OF MOLECULAR INTERACTION ENERGIES IN BROMINESUBSTITUTED COUMARIN STRUCTURES“. RASAYAN Journal of Chemistry 15, Nr. 02 (2022): 991–1008. http://dx.doi.org/10.31788/rjc.2022.1526853.
Der volle Inhalt der QuelleBrinda, K. V., Avadhesha Surolia und Sarawathi Vishveshwara. „Insights into the quaternary association of proteins through structure graphs: a case study of lectins“. Biochemical Journal 391, Nr. 1 (26.09.2005): 1–15. http://dx.doi.org/10.1042/bj20050434.
Der volle Inhalt der QuelleSwierczynski, Dariusz, Roman Luboradzki, Grigori Dolgonos, Janusz Lipkowski und Hans-Jörg Schneider. „Non-Covalent Interactions of Organic Halogen Compounds with Aromatic Systems – Analyses of Crystal Structure Data“. European Journal of Organic Chemistry 2005, Nr. 6 (März 2005): 1172–77. http://dx.doi.org/10.1002/ejoc.200400446.
Der volle Inhalt der QuelleSharma, Pranay, Rosa M. Gomila, Miquel Barceló-Oliver, Akalesh K. Verma, Diksha Dutta, Antonio Frontera und 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, Nr. 3 (23.02.2023): 382. http://dx.doi.org/10.3390/cryst13030382.
Der volle Inhalt der QuelleKia, Reza, und 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, Nr. 4 (01.04.2020): 267. http://dx.doi.org/10.3390/cryst10040267.
Der volle Inhalt der QuelleKrupka, Katarzyna M., Sylwia Banach, Michał Pocheć, Jarosław J. Panek und Aneta Jezierska. „Making and Breaking—Insight into the Symmetry of Salen Analogues“. Symmetry 15, Nr. 2 (05.02.2023): 424. http://dx.doi.org/10.3390/sym15020424.
Der volle Inhalt der QuelleSáenz-Tavera, Isabel del Carmen, und 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, Nr. 10 (2019): 5744–58. http://dx.doi.org/10.1039/c8cp06353b.
Der volle Inhalt der QuelleFreitas-Marques, Maria Betânia de, Wagner da Nova Mussel1, Maria Irene Yoshida, Christian Fernandes, Tércio Assunção Pedros und 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, Nr. 04 (19.12.2021): 56–76. http://dx.doi.org/10.30609/jeti.v4i04.14486.
Der volle Inhalt der QuelleHosseinzadeh, Maryamossadat, Shiva Masoudi, Nasrin Masnabadi und 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, Nr. 4 (01.04.2022): 045002. http://dx.doi.org/10.1088/2053-1591/ac60e1.
Der volle Inhalt der QuelleShen, Jian-Xin, Wen-Wen Du, Yuan-Ling Xia, Zhi-Bi Zhang, Ze-Fen Yu, Yun-Xin Fu und 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, Nr. 4 (20.02.2023): 4237. http://dx.doi.org/10.3390/ijms24044237.
Der volle Inhalt der QuelleMahmoudi, Ghodrat, Marjan Abedi, Simon E. Lawrence, Ennio Zangrando, Maria G. Babashkina, Axel Klein, Antonio Frontera und Damir A. Safin. „Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide“. Molecules 25, Nr. 18 (04.09.2020): 4056. http://dx.doi.org/10.3390/molecules25184056.
Der volle Inhalt der QuelleDomingo, Luis R., Mar Ríos-Gutiérrez und 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, Nr. 44 (2016): 10427–36. http://dx.doi.org/10.1039/c6ob01989g.
Der volle Inhalt der QuelleVaradwaj, Pradeep R. „Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?“ International Journal of Molecular Sciences 25, Nr. 9 (23.04.2024): 4587. http://dx.doi.org/10.3390/ijms25094587.
Der volle Inhalt der QuelleShen, Yu, Mengling Lv, Zhenyue Tang, Wei Liu, Yusong Zhang, Fei Teng, Xu Wang, Meili Shao und Yujun Jiang. „Soy Protein Isolate Interacted with Acrylamide to Reduce the Release of Acrylamide in the In Vitro Digestion Model“. Foods 12, Nr. 6 (08.03.2023): 1136. http://dx.doi.org/10.3390/foods12061136.
Der volle Inhalt der QuelleMoreno-Alcántar, Guillermo, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo und Hugo Torrens. „π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)“. Dalton Transactions 46, Nr. 37 (2017): 12456–65. http://dx.doi.org/10.1039/c7dt00961e.
Der volle Inhalt der QuelleKim, 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, Nr. 21 (27.10.2016): 3837–54. http://dx.doi.org/10.1042/bcj20160658.
Der volle Inhalt der QuelleGumus, Ilkay, Ummuhan Solmaz, Gun Binzet, Ebru Keskin, Birdal Arslan und Hakan Arslan. „Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions“. Journal of Molecular Structure 1157 (April 2018): 78–88. http://dx.doi.org/10.1016/j.molstruc.2017.12.017.
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