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Journal articles on the topic 'Non-covalent interactions'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Alkorta, Ibon, and Sławomir J. Grabowski. "Non-covalent interactions." Computational and Theoretical Chemistry 998 (October 2012): 1. http://dx.doi.org/10.1016/j.comptc.2012.07.025.

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2

Schneider, Hans-J�rg. "EDITORIAL: NON-COVALENT INTERACTIONS." Journal of Physical Organic Chemistry 10, no. 5 (1997): 253. http://dx.doi.org/10.1002/(sici)1099-1395(199705)10:5<253::aid-poc1875>3.0.co;2-r.

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3

Novikov, Alexander S. "Non-Covalent Interactions in Polymers." Polymers 15, no. 5 (2023): 1139. http://dx.doi.org/10.3390/polym15051139.

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Non-covalent interactions are one of the key topics in modern chemical science. These inter- and intramolecular weak interactions (e.g., hydrogen, halogen, and chalcogen bonds, stacking interactions and metallophilic contacts) have a significant effect on the properties of polymers. In this Special Issue, “Non-covalent interactions in polymers”, we tried to collect fundamental and applied research manuscripts (original research articles and comprehensive review papers) focused on non-covalent interactions in polymer chemistry and related fields. The scope of the Special Issue is very broad: we

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4

Černý, Jiří, and Pavel Hobza. "Non-covalent interactions in biomacromolecules." Physical Chemistry Chemical Physics 9, no. 39 (2007): 5291. http://dx.doi.org/10.1039/b704781a.

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5

Novikov, Alexander S. "Non-Covalent Catalysts." Catalysts 13, no. 2 (2023): 339. http://dx.doi.org/10.3390/catal13020339.

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The elementary stages of chemical reactions (including catalytic ones) are caused by such weak inter- and intramolecular contacts as hydrogen, halogen, chalcogen, and tetrel bonds as well as stacking (and other π-system-involved) interactions [...]

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6

Majumdar, Dhrubajyoti, A. Frontera, Rosa M. Gomila, Sourav Das та Kalipada Bankura. "Synthesis, spectroscopic findings and crystal engineering of Pb(ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation". RSC Advances 12, № 10 (2022): 6352–63. http://dx.doi.org/10.1039/d1ra09346k.

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We report σ-hole interaction/spodium/tetrel bonding and other non-covalent interactions in a heteronuclear Pb(ii)–Salen coordination polymer using DFT, HSA, QTAIM/NCI, and QTAIM/ELF plots. The non-covalent interactions predominantly drive the formation of extended architectures.

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7

Novikov, Alexander S. "Theoretical Investigation on Non-Covalent Interactions." Crystals 12, no. 2 (2022): 167. http://dx.doi.org/10.3390/cryst12020167.

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This editorial is dedicated to announcing the Special Issue “Theoretical investigation on non-covalent interactions” of Crystals. The Special Issue covers the most recent progress in the rapidly growing fields of data science, artificial intelligence, and quantum and computational chemistry in topics relevant to the problem of theoretical investigation on non-covalent interactions (including, but not limited to, hydrogen, halogen, chalcogen, pnictogen, tetrel, and semi-coordination bonds; agosic and anagosic interactions; stacking, anion-/cation–π interactions; metallophilic interactions, etc.

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8

Rehman, Sayeed Ur, Tarique Sarwar, Mohammed Amir Husain, Hassan Mubarak Ishqi, and Mohammad Tabish. "Studying non-covalent drug–DNA interactions." Archives of Biochemistry and Biophysics 576 (June 2015): 49–60. http://dx.doi.org/10.1016/j.abb.2015.03.024.

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9

Rinaudo, Marguerite. "Non-Covalent Interactions in Polysaccharide Systems." Macromolecular Bioscience 6, no. 8 (2006): 590–610. http://dx.doi.org/10.1002/mabi.200600053.

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10

Kubasov, Alexey S., and Varvara V. Avdeeva. "Non-Covalent Interactions in Coordination Chemistry." Inorganics 12, no. 3 (2024): 79. http://dx.doi.org/10.3390/inorganics12030079.

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11

Olosunde, Adedapo, and Xiche Hu. "Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry." Molecules 30, no. 10 (2025): 2174. https://doi.org/10.3390/molecules30102174.

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The SARS-CoV-2 main protease (Mpro), essential for viral replication, remains a prime target for antiviral drug design against COVID-19 and related coronaviruses. In this study, we present a systematic investigation into the molecular determinants of Mpro inhibition using an integrated approach combining large-scale data mining, cheminformatics, and quantum chemical calculations. A curated dataset comprising 963 high-resolution structures of Mpro–ligand complexes—348 covalent and 615 non-covalent inhibitors—was mined from the Protein Data Bank. Cheminformatics analysis revealed distinct physic

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12

Nicolle, Laura, Céline M. A. Journot, and Sandrine Gerber-Lemaire. "Chitosan Functionalization: Covalent and Non-Covalent Interactions and Their Characterization." Polymers 13, no. 23 (2021): 4118. http://dx.doi.org/10.3390/polym13234118.

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Chitosan (CS) is a natural biopolymer that has gained great interest in many research fields due to its promising biocompatibility, biodegradability, and favorable mechanical properties. The versatility of this low-cost polymer allows for a variety of chemical modifications via covalent conjugation and non-covalent interactions, which are designed to further improve the properties of interest. This review aims at presenting the broad range of functionalization strategies reported over the last five years to reflect the state-of-the art of CS derivatization. We start by describing covalent modi

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13

Hangan, Adriana Corina, Luminița Simona Oprean, Lucia Dican, Lucia Maria Procopciuc, Bogdan Sevastre, and Roxana Liana Lucaciu. "Metal-Based Drug–DNA Interactions and Analytical Determination Methods." Molecules 29, no. 18 (2024): 4361. http://dx.doi.org/10.3390/molecules29184361.

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DNA structure has many potential places where endogenous compounds and xenobiotics can bind. Therefore, xenobiotics bind along the sites of the nucleic acid with the aim of changing its structure, its genetic message, and, implicitly, its functions. Currently, there are several mechanisms known to be involved in DNA binding. These mechanisms are covalent and non-covalent interactions. The covalent interaction or metal base coordination is an irreversible binding and it is represented by an intra-/interstrand cross-link. The non-covalent interaction is generally a reversible binding and it is r

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14

Novikov, Alexander S. "Plethora of Non-Covalent Interactions in Coordination and Organometallic Chemistry Are Modern Smart Tool for Materials Science, Catalysis, and Drugs Design." International Journal of Molecular Sciences 23, no. 23 (2022): 14767. http://dx.doi.org/10.3390/ijms232314767.

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Non-covalent interactions are one of the key topics in coordination and organometallic chemistry. Examples of such weak interactions are hydrogen, halogen, and chalcogen bonds, stacking interactions, metallophilic contacts, etc. Non-covalent interactions play an important role in materials science, catalysis, and medicinal chemistry. The aim of this Special Issue of International Journal of Molecular Sciences, entitled “Non-Covalent Interactions in Coordination and Organometallic Chemistry”, is to cover the most recent progress in the rapidly growing field of non-covalent interactions in coord

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15

Hobza, Pavel, Rudolf Zahradník, and Klaus Müller-Dethlefs. "The World of Non-Covalent Interactions: 2006." Collection of Czechoslovak Chemical Communications 71, no. 4 (2006): 443–531. http://dx.doi.org/10.1135/cccc20060443.

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The review focusses on the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics and the biosciences. Laser spectroscopic methods and both ab initio and molecular modelling procedures used for the study of non-covalent interactions in molecular clusters are briefly outlined. The role of structure and geometry, stabilization energy, potential and free energy surfaces for molecular clusters is extensively discussed in the light of the most advanced ab initio computational results for the CCSD(T) method, extrapolated to the CBS lim

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16

Novikov, Alexander S. "Non-Covalent Interactions in Coordination and Organometallic Chemistry." Crystals 10, no. 6 (2020): 537. http://dx.doi.org/10.3390/cryst10060537.

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The problem of non-covalent interactions in coordination and organometallic compounds is a hot topic in modern chemistry, material science, crystal engineering and related fields of knowledge. Researchers in various fields of chemistry and other disciplines (physics, crystallography, computer science, etc.) are welcome to submit their works on this topic for our Special Issue “Non-Covalent Interactions in Coordination and Organometallic Chemistry”. The aim of this Special Issue is to highlight and overview modern trends and draw the attention of the scientific community to various types of non

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17

Armentrout, P. B., and M. T. Rodgers. "Thermochemistry of Non-Covalent Ion–Molecule Interactions." Mass Spectrometry 2, Special_Issue (2013): S0005. http://dx.doi.org/10.5702/massspectrometry.s0005.

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18

Buntkowsky, Gerd, and Michael Vogel. "Small Molecules, Non-Covalent Interactions, and Confinement." Molecules 25, no. 14 (2020): 3311. http://dx.doi.org/10.3390/molecules25143311.

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This review gives an overview of current trends in the investigation of small guest molecules, confined in neat and functionalized mesoporous silica materials by a combination of solid-state NMR and relaxometry with other physico-chemical techniques. The reported guest molecules are water, small alcohols, and carbonic acids, small aromatic and heteroaromatic molecules, ionic liquids, and surfactants. They are taken as characteristic role-models, which are representatives for the typical classes of organic molecules. It is shown that this combination delivers unique insights into the structure,

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19

Malloum, Alhadji, and Jeanet Conradie. "Non-covalent interactions in small thiophene clusters." Journal of Molecular Liquids 347 (February 2022): 118301. http://dx.doi.org/10.1016/j.molliq.2021.118301.

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20

Martín-Sómer, Ana, M. Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta, and José Elguero. "Some Interesting Features of Non-Covalent Interactions." Croatica Chemica Acta 87, no. 4 (2014): 291–306. http://dx.doi.org/10.5562/cca2458.

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21

Rademeyer, M., C. P. Tsouris, D. Billing, and A. Lemmerer. "Non-covalent interactions in 2-phenylethylammonium perhalometallates." Acta Crystallographica Section A Foundations of Crystallography 62, a1 (2006): s178. http://dx.doi.org/10.1107/s0108767306096449.

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22

Mati, Ioulia K., and Scott L. Cockroft. "Molecular balances for quantifying non-covalent interactions." Chemical Society Reviews 39, no. 11 (2010): 4195. http://dx.doi.org/10.1039/b822665m.

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23

Ferguson, Lynnette R., and William A. Denny. "Genotoxicity of non-covalent interactions: DNA intercalators." Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis 623, no. 1-2 (2007): 14–23. http://dx.doi.org/10.1016/j.mrfmmm.2007.03.014.

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24

Grabowski, Sławomir J. "Non-covalent interactions – QTAIM and NBO analysis." Journal of Molecular Modeling 19, no. 11 (2012): 4713–21. http://dx.doi.org/10.1007/s00894-012-1463-7.

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25

McClements, David Julian. "Non-covalent interactions between proteins and polysaccharides." Biotechnology Advances 24, no. 6 (2006): 621–25. http://dx.doi.org/10.1016/j.biotechadv.2006.07.003.

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26

Contreras-García, J., and T. Novoa. "Analysis of non-covalent interactions in proteins." Acta Crystallographica Section A Foundations and Advances 79, a2 (2023): C485. http://dx.doi.org/10.1107/s2053273323091301.

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27

Hanssen, Eric, Betty Reinboth та Mark A. Gibson. "Covalent and Non-covalent Interactions of βig-h3 with Collagen VI". Journal of Biological Chemistry 278, № 27 (2003): 24334–41. http://dx.doi.org/10.1074/jbc.m303455200.

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28

Li, Zekun, Majida Al-Wraikat, Changchun Hao, and Yongfeng Liu. "Comparison of Non-Covalent and Covalent Interactions between Lactoferrin and Chlorogenic Acid." Foods 13, no. 8 (2024): 1245. http://dx.doi.org/10.3390/foods13081245.

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Adding polyphenols to improve the absorption of functional proteins has become a hot topic. Chlorogenic acid is a natural plant polyphenol with anti-inflammatory, antioxidant, and anticancer properties. Bovine lactoferrin is known for its immunomodulatory, anticancer, antibacterial, and iron-chelating properties. Therefore, the non-covalent binding of chlorogenic acid (CA) and bovine lactoferrin (BLF) with different concentrations under neutral conditions was studied. CA was grafted onto lactoferrin molecules by laccase catalysis, free radical grafting, and alkali treatment. The formation mech

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29

Valley, Christopher C., Anthony R. Braun, and Jonathan N. Sachs. "Pre-Ligand Assembly of TNF Receptors Through Covalent and Non-Covalent Interactions." Biophysical Journal 100, no. 3 (2011): 419a—420a. http://dx.doi.org/10.1016/j.bpj.2010.12.2485.

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30

Carnerero, Jose M., Aila Jimenez-Ruiz, Paula M. Castillo, and Rafael Prado-Gotor. "Covalent and Non-Covalent DNA-Gold-Nanoparticle Interactions: New Avenues of Research." ChemPhysChem 18, no. 1 (2016): 17–33. http://dx.doi.org/10.1002/cphc.201601077.

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31

Jing, Zhanxin, Xueying Xian, Qiuhong Huang, et al. "Biocompatible double network poly(acrylamide-co-acrylic acid)–Al3+/poly(vinyl alcohol)/graphene oxide nanocomposite hydrogels with excellent mechanical properties, self-recovery and self-healing ability." New Journal of Chemistry 44, no. 25 (2020): 10390–403. http://dx.doi.org/10.1039/d0nj01725f.

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Biocompatible double network PAmAA–Al<sup>3+</sup>/PVA/GO nanocomposite hydrogels based on non-covalent interactions were synthesized, and the non-covalent interactions endow the materials with good self-recovery and self-healing performances.

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32

Wojtkowiak, Kamil, Mariusz Michalczyk, Wiktor Zierkiewicz, Aneta Jezierska, and 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, no. 22 (2022): 13701. http://dx.doi.org/10.3390/ijms232213701.

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It is postulated that the overexpression of Carbonic Anhydrase isozyme IX in some cancers contributes to the acidification of the extracellular matrix. It was proved that this promotes the growth and metastasis of the tumor. These observations have made Carbonic Anhydrase IX an attractive drug target. In the light of the findings and importance of the glycoprotein in the cancer treatment, we have employed quantum–chemical approaches to study non-covalent interactions in the binding pocket. As a ligand, the acetazolamide (AZM) molecule was chosen, being known as a potential inhibitor exhibiting

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33

Driver, Mark D., Mark J. Williamson, Joanne L. Cook, and Christopher A. Hunter. "Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions." Chemical Science 11, no. 17 (2020): 4456–66. http://dx.doi.org/10.1039/d0sc01288b.

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34

Giese, M., M. Albrecht та K. Rissanen. "Experimental investigation of anion–π interactions – applications and biochemical relevance". Chemical Communications 52, № 9 (2016): 1778–95. http://dx.doi.org/10.1039/c5cc09072e.

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35

Buaksuntear, Kwanchai, Phakamat Limarun, Supitta Suethao, and Wirasak Smitthipong. "Non-Covalent Interaction on the Self-Healing of Mechanical Properties in Supramolecular Polymers." International Journal of Molecular Sciences 23, no. 13 (2022): 6902. http://dx.doi.org/10.3390/ijms23136902.

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Supramolecular polymers are widely utilized and applied in self–assembly or self–healing materials, which can be repaired when damaged. Normally, the healing process is classified into two types, including extrinsic and intrinsic self–healable materials. Therefore, the aim of this work is to review the intrinsic self–healing strategy based on supramolecular interaction or non-covalent interaction and molecular recognition to obtain the improvement of mechanical properties. In this review, we introduce the main background of non-covalent interaction, which consists of the metal–ligand coordinat

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36

Chen, Xiaohan, Youwen Zhang, Pearl Arora, and Xiyun Guan. "Nanopore Stochastic Sensing Based on Non-covalent Interactions." Analytical Chemistry 93, no. 31 (2021): 10974–81. http://dx.doi.org/10.1021/acs.analchem.1c02102.

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37

Bourne, Susan Ann. "Dynamic frameworks: the role of non-covalent interactions." Acta Crystallographica Section A Foundations and Advances 77, a2 (2021): C165. http://dx.doi.org/10.1107/s0108767321095179.

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38

Loh, Charles C. J. "Exploiting non-covalent interactions in selective carbohydrate synthesis." Nature Reviews Chemistry 5, no. 11 (2021): 792–815. http://dx.doi.org/10.1038/s41570-021-00324-y.

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39

Lewis, Andrew J., Haolin Yin, Patrick J. Carroll, and Eric J. Schelter. "Uranyl-oxo coordination directed by non-covalent interactions." Dalton Trans. 43, no. 28 (2014): 10844–51. http://dx.doi.org/10.1039/c4dt00763h.

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40

Saleh, G., C. Gatti, L. L. Presti, and J. Contreras-Garcia. "Non-covalent interactions descriptor using experimental electron densities." Acta Crystallographica Section A Foundations of Crystallography 67, a1 (2011): C448—C449. http://dx.doi.org/10.1107/s0108767311088702.

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41

Neel, Andrew J., Margaret J. Hilton, Matthew S. Sigman та F. Dean Toste. "Exploiting non-covalent π interactions for catalyst design". Nature 543, № 7647 (2017): 637–46. http://dx.doi.org/10.1038/nature21701.

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42

Otero-de-la-Roza, A., and Erin R. Johnson. "A benchmark for non-covalent interactions in solids." Journal of Chemical Physics 137, no. 5 (2012): 054103. http://dx.doi.org/10.1063/1.4738961.

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43

Phipps, Robert. "Cluster Preface: Non-Covalent Interactions in Asymmetric Catalysis." Synlett 27, no. 07 (2016): 1024–26. http://dx.doi.org/10.1055/s-0035-1561933.

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44

Perić, Marko, Matija Zlatar, Sonja Grubišić, and Maja Gruden-Pavlović. "Magnetic couplings mediated through the non-covalent interactions." Polyhedron 42, no. 1 (2012): 89–94. http://dx.doi.org/10.1016/j.poly.2012.04.040.

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45

Cockroft, Scott L., and Christopher A. Hunter. "Chemical double-mutant cycles: dissecting non-covalent interactions." Chem. Soc. Rev. 36, no. 2 (2007): 172–88. http://dx.doi.org/10.1039/b603842p.

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46

Grabowski, Sławomir J. "Non-covalent interactions in ammonium cation–acetylene clusters." Computational and Theoretical Chemistry 992 (July 2012): 70–77. http://dx.doi.org/10.1016/j.comptc.2012.05.006.

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47

Snelders, Dennis J. M., Morgane A. N. Virboul, Robert Kreiter, Cees Versluis, Gerard van Koten, and Robertus J. M. Klein Gebbink. "Synthesis of multimetallic dendrimers through non-covalent interactions." Dalton Trans. 41, no. 8 (2012): 2354–59. http://dx.doi.org/10.1039/c1dt11505g.

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48

Savchenkov, Anton V., and Viktor N. Serezhkin. "Visualization of non-covalent interactions in conformational polymorphs." Acta Crystallographica Section A Foundations and Advances 73, a2 (2017): C773. http://dx.doi.org/10.1107/s2053273317088015.

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49

Remya, Karunakaran, and Cherumuttathu H. Suresh. "Non-covalent intermolecular carbon–carbon interactions in polyynes." Physical Chemistry Chemical Physics 17, no. 40 (2015): 27035–44. http://dx.doi.org/10.1039/c5cp04467g.

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Polyynes, the smaller analogues of one dimensional infinite chain carbon allotrope carbyne, have been studied for the type and strength of the intermolecular interactions in their dimer and tetramer complexes using density functional theory.

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50

Kee, Choon Wee, and 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, no. 9 (2016): 983. http://dx.doi.org/10.1071/ch16225.

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Density functional theory (DFT) study, at the M06–2X/6–311+G(d,p)//M06–2X/6–31G(d,p) level, was carried out to examine the catalytic mechanism and origin of stereoselectivity of pentanidium-catalyzed asymmetric phase-transfer conjugate addition. We employed a hybrid approach by combining automated conformation generation through molecular docking followed by subsequent DFT calculation to locate various possible transition states for the enantioselective conjugate addition. The calculated enantioselectivity (enantiomeric excess), based on the key diastereomeric C–C bond-forming transition state

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