{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:43:39Z","timestamp":1787028219951,"version":"build-2736575974"},"reference-count":71,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T00:00:00Z","timestamp":1776384000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004410","name":"T\u00dcB\u0130TAK","doi-asserted-by":"crossref","award":["113Z142"],"award-info":[{"award-number":["113Z142"]}],"id":[{"id":"10.13039\/501100004410","id-type":"DOI","asserted-by":"crossref"}]},{"award":["113Z142"],"award-info":[{"award-number":["113Z142"]}],"id":[{"id":"https:\/\/ror.org\/04w9kkr77","id-type":"ROR","asserted-by":"publisher"}]},{"name":"D\u00dcBAP","award":["D\u00dcBAP.26.002"],"award-info":[{"award-number":["D\u00dcBAP.26.002"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Gels"],"abstract":"<jats:p>The development of new advanced functional materials from low-molecular-weight gelators and their new potential applications have occupied a considerable place in research. The present study involves the design of dipeptide-based organogelators with enhanced hydrogen bonding network potentials and phase-selective capacities, possessing a minimum gelation concentration of 0.2\u20130.4% w\/v in different fluids. Seven new dipeptide organogelators were prepared based on a one-step reaction from two-component salt forms, the combination of N\u03b5-alkanoyl-L-lysine ethyl ester with N-alkanoyl-L-amino acids (L-alanine, L-leucine, and L-phenylalanine), with high yields of up to 90. All the gel materials were extremely stable at room temperature, having a shelf life of several months, and formed gels in pharmaceutical fluids such as ethyl palmitate, ethyl myristate, and ethyl laurate, 1,2-propanediol, and liquid paraffin (oils widely used in pharmaceutical formulations), which meet the criteria of biological materials delivery. Their gelation properties were evaluated by rheological measurements. A very significant breakthrough in the current study is that organogels remove the toxic dye, crystal violet (CV), from water in a phase-selective manner with an extremely low gelator concentration. The dye and gelators are successively recovered via ethanol precipitation after the completion of the phase extraction process. Molecular dynamic calculations provide evidence for the 3D structures of the gels.<\/jats:p>","DOI":"10.3390\/gels12040337","type":"journal-article","created":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T11:53:46Z","timestamp":1776426826000},"page":"337","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Design of Dipeptite-Based Organogelators as Separators of Cationic Dye Cyristal Violet from Water"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2537-8117","authenticated-orcid":false,"given":"G\u00fcl\u015fen","family":"Kaya","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Inonu University, 44280 Malatya, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3774-2652","authenticated-orcid":false,"given":"Mehmet","family":"\u00c7olak","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Dicle University, 21280 Diyarbakir, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2649-0450","authenticated-orcid":false,"given":"Halil","family":"Ho\u015fg\u00f6ren","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Dicle University, 21280 Diyarbakir, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9805-9745","authenticated-orcid":false,"given":"Necmettin","family":"Pirinccioglu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Dicle University, 21280 Diyarbakir, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,4,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1163\/138577211X555721","article-title":"Organogels: Properties and applications in drug delivery","volume":"14","author":"Sahoo","year":"2011","journal-title":"Des. Monomers Polym."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"8193","DOI":"10.1002\/chem.200700146","article-title":"Organogelation by polymer organogelators with a L-lysine derivative: Formation of a three-dimensional network consisting of supramolecular and conventional polymers","volume":"13","author":"Suzuki","year":"2007","journal-title":"Chem. Eur. J."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.carres.2017.09.008","article-title":"Synthesis and gelation property of a series of disaccharide triazole derivatives","volume":"451","author":"Okafor","year":"2017","journal-title":"Carbohydr. Res."},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Basu, N., Chakraborty, A., and Ghosh, R. (2018). Carbohydrate derived organogelators and the corresponding functional gels developed in recent time. Gels, 4.","DOI":"10.3390\/gels4020052"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"6005","DOI":"10.1021\/acs.langmuir.9b00506","article-title":"Sugar-based organogelators for various applications","volume":"35","author":"Prathap","year":"2019","journal-title":"Langmuir"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"7782","DOI":"10.1002\/anie.201510308","article-title":"A sugar-based gelator for marine oil-spill recovery","volume":"55","author":"Vibhute","year":"2016","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1237","DOI":"10.1002\/1521-4095(200009)12:17<1237::AID-ADMA1237>3.0.CO;2-B","article-title":"Organogels and low molecular mass organic gelators","volume":"12","author":"Abdallah","year":"2000","journal-title":"Adv. Mater."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1039\/C3SM52244J","article-title":"Insights into Low Molecular Mass Organic Gelators: A Focus on Drug Delivery and Tissue Engineering Applications","volume":"10","author":"Skilling","year":"2014","journal-title":"Soft Matter"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"6550","DOI":"10.1021\/ja0260622","article-title":"Preparation of Helical Transition-Metal Oxide Tubes Using Organogelators as Structure-Directing Agents","volume":"124","author":"Kobayashi","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"14252","DOI":"10.1021\/ja036954h","article-title":"Orthogonal self-assembly of low molecular weight hydrogelators and surfactants","volume":"125","author":"Heeres","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"10954","DOI":"10.1021\/ja027277e","article-title":"First thermally responsive supramolecular polymer based on glycosylated amino acid","volume":"124","author":"Kiyonaka","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1130","DOI":"10.1002\/chem.200400677","article-title":"pH-Responsive Shrinkage\/Swelling of a Supramolecular Hydrogel","volume":"11","author":"Zhou","year":"2005","journal-title":"Chem. Eur. J."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"13680","DOI":"10.1021\/ja036817k","article-title":"Supramolecular Hydrogels Respond to Ligand-Receptor Interaction","volume":"125","author":"Zhang","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1039\/b417081b","article-title":"Supramolecular Gels: Functions and Uses","volume":"34","author":"Sangeetha","year":"2005","journal-title":"Chem. Soc. Rev."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"8224","DOI":"10.1021\/la7005919","article-title":"Switchable Fluorescent Organogels and Mesomorphic Superstructure Based on Naphthalene Derivatives","volume":"23","author":"Yang","year":"2007","journal-title":"Langmuir"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"13165","DOI":"10.1021\/acs.chemrev.5b00299","article-title":"Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials","volume":"115","author":"Du","year":"2015","journal-title":"Chem. Rev."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"4226","DOI":"10.1039\/C6CS00124F","article-title":"Applying Low-Molecular Weight Supramolecular Gelators in an Environmental Set-ting\u2013Self-Assembled Gels as Smart Materials for Pollutant Removal","volume":"45","author":"Okesola","year":"2016","journal-title":"Chem. Soc. Rev."},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Sharma, R.K., Adholeya, A., Das, M., and Puri, A. (2013). CHAPTER 2 Green Materials for Sustainable Remediation of Metals in Water. Green Materials for Sustainable Water Remediation and Treatment, The Royal Society of Chemistry.","DOI":"10.1039\/9781849735001-00011"},{"key":"ref_19","unstructured":"Readman, J.W. (2006). An Introduction to Pollution Science, RSC."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"2865","DOI":"10.1021\/acsomega.9b03717","article-title":"Synthesis, Characterization, and Utilization of a Lignin-Based Adsorbent for Effective Removal of Azo Dye from Aqueous Solution","volume":"5","author":"Meng","year":"2020","journal-title":"ACS Omega"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1080\/10643380601174723","article-title":"Hybrid Treatment Systems for Dye Wastewater","volume":"37","author":"Hai","year":"2007","journal-title":"Crit. Rev. Environ. Sci. Technol."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1080\/1539445X.2019.1600548","article-title":"Phenylalanine-based low-molecular-weight gelator for the removal of metal ions and dyes from wastewater","volume":"17","author":"Mohar","year":"2019","journal-title":"Soft Mater."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1016\/j.jhazmat.2007.06.069","article-title":"Heavy metal removal from copper smelting effluent using electrochemical cylindrical flow reactor","volume":"152","author":"Basha","year":"2008","journal-title":"J. Hazard. Mater."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/j.seppur.2003.09.002","article-title":"Operating cost analysis of electrocoagulation of textile dye wastewater","volume":"37","author":"Bayramoglu","year":"2004","journal-title":"Sep. Purif. Technol."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1016\/j.chemosphere.2005.05.022","article-title":"Treatment of the textile wastewater by combined electrocoagulation","volume":"62","author":"Can","year":"2004","journal-title":"Chemosphere"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/j.jscs.2013.12.008","article-title":"Removal of dye from industrial wastewater with an emphasis on improving economic efficiency and degradation mechanism","volume":"21","author":"Pirkarami","year":"2017","journal-title":"J. Saudi Chem. Soc."},{"key":"ref_27","unstructured":"(2026, April 13). Take Action for the Sustainable Development Goals\u2013United Nations Sustainable Development. Available online: https:\/\/www.un.org\/sustainabledevelopment\/sustainable-development-goals\/2015."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"10258","DOI":"10.1021\/acsami.5b00814","article-title":"Efficient and selective removal of dyes using imidazolium-based supramolecular gels","volume":"7","author":"Cheng","year":"2015","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"6870","DOI":"10.1002\/chem.200800731","article-title":"Dipeptide-based low-molecular-weight efficient organogelators and their application in water purification","volume":"14","author":"Debnath","year":"2008","journal-title":"Chem. Eur. J."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"8639","DOI":"10.1021\/la804235e","article-title":"Organogelation and hydrogelation of low-molecular-weight amphiphilic dipeptides: pH responsiveness in phase-selective gelation and dye removal","volume":"25","author":"Kar","year":"2009","journal-title":"Langmuir"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"13510","DOI":"10.1021\/acs.langmuir.6b04027","article-title":"Low-cost phase-selective organogelators for rapid gelation of crude oils at room temperature","volume":"32","author":"Ren","year":"2016","journal-title":"Langmuir"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"7321","DOI":"10.1021\/la971394j","article-title":"Solubilization in Confined Surfactant Mesophases","volume":"14","author":"Denoyel","year":"1998","journal-title":"Langmuir"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"1633","DOI":"10.1021\/cm062672f","article-title":"pH-Responsive, Bolaamphiphile-Based Smart Metallo-Hydrogels as Potential Dye-Adsorbing Agents, Water Purifier, and Vitamin B12 Carrier","volume":"19","author":"Ray","year":"2007","journal-title":"Chem. Mater."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1002\/1521-4095(20020304)14:5<354::AID-ADMA354>3.0.CO;2-1","article-title":"A High-Performance Solid-State Dye-Sensitized Photoelectrochemical Cell Employing a Nanocomposite Gel Electrolyte Made by the Sol\u2013Gel Route","volume":"14","author":"Stathatos","year":"2002","journal-title":"Adv. Mater."},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Azyat, K., Makeiff, D., Smith, B., Wiebe, M., Launspach, S., Wagner, A., Kulka, M., and Godbert, N. (2022). The Effect of Branched Alkyl Chain Length on the Properties of Supramolecular Organogels from Mono-N-Alkylated Primary Oxalamides. Gels, 9.","DOI":"10.3390\/gels9010005"},{"key":"ref_36","doi-asserted-by":"crossref","unstructured":"Dastidar, P. (2019). Designing supramolecular gelators: Challenges, frustrations, and hopes. Gels, 5.","DOI":"10.3390\/gels5010015"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1021\/ar0500923","article-title":"Molecular organogels. Soft matter comprised of low-molecular-mass organic gelators and organic liquids","volume":"39","author":"George","year":"2006","journal-title":"Acc. Chem. Res."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"8392","DOI":"10.1021\/la901720a","article-title":"We can design molecular gelators, but do we understand them?","volume":"25","year":"2009","journal-title":"Langmuir"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"126319","DOI":"10.1016\/j.colsurfa.2021.126319","article-title":"Effects of alkyl chain lengths on 12-hydroxystearic acid derivatives based su-pramolecular organogels","volume":"616","author":"Yang","year":"2021","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"ref_40","doi-asserted-by":"crossref","unstructured":"Bietsch, J., Olson, M., and Wang, G. (2021). Fine-tuning of molecular structures to generate carbohydrate based super gelators and their applications for drug delivery and dye absorption. Gels, 7.","DOI":"10.3390\/gels7030134"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"100240","DOI":"10.1016\/j.foostr.2021.100240","article-title":"The role of the polar head group and aliphatic tail in the self-assembly of low molecular weight molecules in oil","volume":"30","author":"Golodnizky","year":"2021","journal-title":"Food Struct."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"6716","DOI":"10.1039\/C8SM00961A","article-title":"Effect of slight structural changes on the gelation properties of N-phenylstearamide su-pramolecular gels","volume":"14","author":"Meyer","year":"2018","journal-title":"Soft Matter"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"2992","DOI":"10.1021\/la703672u","article-title":"New dicholesteryl-based gelators: Chirality and spacer length effect","volume":"24","author":"Peng","year":"2008","journal-title":"Langmuir"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"1150","DOI":"10.1002\/open.202100245","article-title":"The effect of the side chain on gelation properties of bile acid alkyl amides","volume":"10","author":"Kuosmanen","year":"2021","journal-title":"ChemistryOpen"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"13369","DOI":"10.1039\/D1NJ01784E","article-title":"Structure\u2013property relationship of novel supramolecular gels based on coumarins","volume":"45","year":"2021","journal-title":"New J. Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1002\/asia.202100433","article-title":"Effect of alkyl chain length of N-alkyl-N0-(2-benzylphenyl)ureas on gelation","volume":"16","author":"Komiyama","year":"2021","journal-title":"Chem. Asian J."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"3802","DOI":"10.1021\/la047449g","article-title":"Low molecular weight organogels based on long-chain carbamates","volume":"21","author":"Moniruzzaman","year":"2005","journal-title":"Langmuir"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"14389","DOI":"10.1021\/acs.langmuir.7b03873","article-title":"Stronger intermolecular forces or closer molecular spacing? Key impact factor research of gelator self-assembly mechanism","volume":"33","author":"Chen","year":"2017","journal-title":"Langmuir"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1016\/j.colsurfa.2017.09.044","article-title":"How do molecular structures affect gelation properties of supramolecular gels? Insights from low-molecular-weight gelators with different aromatic cores and alkyl chain lengths","volume":"535","author":"Yang","year":"2017","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"101437","DOI":"10.1039\/C5RA17991B","article-title":"Topological structure influences on the gel formation process and mechanical properties of l-lysine based supramolecular gels","volume":"5","author":"Chen","year":"2015","journal-title":"RSC Adv."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"3897","DOI":"10.1039\/c0sm01405b","article-title":"A structure\u2013gelation ability study in a short peptide-based \u2018super hydrogelator\u2019 system","volume":"7","author":"Wang","year":"2011","journal-title":"Soft Matter"},{"key":"ref_52","doi-asserted-by":"crossref","unstructured":"Christoff-Tempesta, T., Lew, A.J., and Ortony, J.H. (2018). Beyond Covalent Crosslinks: Applications of Supramo-lecular Gels. Gels, 4.","DOI":"10.3390\/gels4020040"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"12342","DOI":"10.1021\/acsomega.9b01086","article-title":"Design of L Lysine-Based Organogelators and Their Applications in Drug Release Processes","volume":"4","author":"Kaplan","year":"2019","journal-title":"ACS Omega"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"4328","DOI":"10.1002\/1521-3765(20011015)7:20<4328::AID-CHEM4328>3.0.CO;2-S","article-title":"Sugar-integrated gelators of organic solvents","volume":"7","author":"Gronwald","year":"2001","journal-title":"Chem.-Eur. J."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"3133","DOI":"10.1021\/cr9700282","article-title":"Low molecular mass gelators of organic liquids and the properties of their gels","volume":"97","author":"Terech","year":"1997","journal-title":"Chem. Rev."},{"key":"ref_56","doi-asserted-by":"crossref","unstructured":"Weiss, R.G., and Terech, P. (2006). Molecular Gels: Materials with Self-Assembled Fibrillar Networks, Springer.","DOI":"10.1007\/1-4020-3689-2"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"3395","DOI":"10.1039\/C7CS00804J","article-title":"Low-molecular-weight gels: The state of the art","volume":"47","author":"Draper","year":"2018","journal-title":"Chem. Soc. Rev."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"1174","DOI":"10.1039\/C4SM02532F","article-title":"Structural determinants in a library of low molecular weight gelators","volume":"11","author":"Morris","year":"2015","journal-title":"Soft Matter"},{"key":"ref_59","first-page":"9035","article-title":"Peptide-based low-molecular-weight gelators: Structure\u2013property relationships","volume":"49","author":"Banerjee","year":"2013","journal-title":"Chem. Commun."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"937","DOI":"10.1021\/jo00265a038","article-title":"Peptide side-arm derivatives of lariat ethers and bibracchial lariat ethers: Syntheses, cation binding properties, and solid state structural data","volume":"54","author":"White","year":"1989","journal-title":"J. Org. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"680","DOI":"10.1248\/cpb.57.680","article-title":"Synthesis and evaluation of different fatty acid esters formulated into Precirol ATO based lipid nanoparticles as vehicles for topical delivery","volume":"57","author":"Sanna","year":"2009","journal-title":"Chem. Pharm. Bull."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1080\/1539445X.2018.1517092","article-title":"Two-component organogelators: Combination of N \u03b5-alkanoyl-L-lysine with various N-alkanoyl-L-amino acids: Additional level of hierarchical control","volume":"16","author":"Evcil","year":"2018","journal-title":"Soft Mater."},{"key":"ref_63","unstructured":"BIOVIA, Dassault Syst\u00e8me (BIOVIA Draw, 2019). BIOVIA Draw, 2019."},{"key":"ref_64","unstructured":"BIOVIA, Dassault Syst\u00e8me (Discovery Studio, 2021). Discovery Studio, 2021 Client."},{"key":"ref_65","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Vreven, T., Kudin, K.N., and Burant, J.C. (Gaussian 03, 2004). Gaussian 03, Revision C.02."},{"key":"ref_66","unstructured":"Case, D.A., Ben-Shalom, I.Y., Brozell, S.R., Cerutti, D.S., Cheatham, T.E., Cruzeiro, V.W.D., Darden, T.A., Duke, R.E., Ghoreishi, D., and Gilson, M.K. (Amber 2018, 2018). Amber 2018."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","article-title":"A second generation force-field for the simulation of proteins, nucleic acids, and organic molecules","volume":"117","author":"Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Method for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Tra-jectory Data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1016\/j.jnnfm.2007.05.003","article-title":"A multiscale modeling demonstration based on the pair correlation function","volume":"152","author":"Gao","year":"2008","journal-title":"J. Non-Newton. Fluid Mech."}],"container-title":["Gels"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2310-2861\/12\/4\/337\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,19]],"date-time":"2026-04-19T04:17:34Z","timestamp":1776572254000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2310-2861\/12\/4\/337"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,17]]},"references-count":71,"journal-issue":{"issue":"4","published-online":{"date-parts":[[2026,4]]}},"alternative-id":["gels12040337"],"URL":"https:\/\/doi.org\/10.3390\/gels12040337","relation":{},"ISSN":["2310-2861"],"issn-type":[{"value":"2310-2861","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,17]]}}}