{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T04:55:12Z","timestamp":1790916912421,"version":"4.1.0"},"reference-count":62,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T00:00:00Z","timestamp":1790035200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Foods"],"abstract":"<jats:p>This study investigated the color-stabilizing effects of caffeic acid (CA) on meat and its interaction mechanism with myoglobin (Mb) using in situ and in vitro model assays, combined with physicochemical analyses, multi-spectroscopic techniques, molecular docking, and molecular dynamics (MD) simulations. Three 24-month-old Simmental crossbred steer carcasses were utilized, yielding 12 steaks (four per carcass). The steaks were divided into three treatment groups: a control (deionized water), 0.05% (w\/v) CA, and 0.1% (w\/v) CA. Samples were stored at 4 \u00b1 0.5 \u00b0C for 7 days under simulated retail display conditions, overwrapped with polyvinyl chloride (PVC) film. Storage assays demonstrated that 0.1% CA significantly delayed beef browning and maintained its red color. Physicochemical analyses revealed that CA inhibited metmyoglobin (MetMb) formation by 6%, reduced Mb solubility, and decreased surface hydrophobicity by approximately 90%. Fluorescence spectroscopy confirmed that the interaction between CA and Mb was driven by hydrogen bonding and van der Waals forces, resulting in a static quenching mechanism with a binding constant of 259.41 \u00d7 103 L\/mol at 293 K. Furthermore, UV\u2013Vis and FT-IR spectroscopy indicated structural adjustments in Mb upon CA binding. Differential scanning calorimetry (DSC) showed an increased thermal denaturation temperature. Atomic Force Microscopy (AFM) showed CA-induced Mb aggregation. Consistently, molecular docking and MD simulations revealed that CA binds to the Mb molecule primarily through non-covalent interactions, such as hydrogen bonding. Collectively, these findings provide a theoretical basis for the application of CA as a natural color stabilizer in meat products.<\/jats:p>","DOI":"10.3390\/foods15193365","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T15:35:28Z","timestamp":1790868928000},"page":"3365","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Insights into the Mechanism of Caffeic Acid in Meat Color Improvement via Multispectral Spectroscopy and Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6360-0711","authenticated-orcid":false,"given":"Jianzeng","family":"Xin","sequence":"first","affiliation":[{"name":"School of Life Science, Yantai University, Yantai 264006, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"software","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-6358-0344","authenticated-orcid":false,"given":"Yiming","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Food and Bioengineering, Weifang Vocational College of Food Science and Technology, Weifang 262100, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"}]},{"given":"Xiangku","family":"Ye","sequence":"additional","affiliation":[{"name":"School of Life Science, Yantai University, Yantai 264006, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Sheng","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Yantai University, Yantai 264005, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1146\/annurev-food-030212-182623","article-title":"Myoglobin Chemistry and Meat Color","volume":"4","author":"Suman","year":"2013","journal-title":"Annu. Rev. Food Sci. Technol."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"12779","DOI":"10.1021\/acs.jafc.9b08098","article-title":"Biomolecular Interactions Governing Fresh Meat Color in Post-Mortem Skeletal Muscle: A Review","volume":"68","author":"Ramanathan","year":"2020","journal-title":"J. Agric. Food Chem."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"139208","DOI":"10.1016\/j.foodchem.2024.139208","article-title":"Study on the Interaction Mechanism between (-)-Epigallocatechin-3-Gallate and Myoglobin: Multi-Spectroscopies and Molecular Simulation","volume":"448","author":"Bu","year":"2024","journal-title":"Food Chem."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"138410","DOI":"10.1016\/j.foodchem.2024.138410","article-title":"Protecting Meat Color: The Interplay of Betanin Red and Myoglobin through Antioxidation and Coloration","volume":"442","author":"Su","year":"2024","journal-title":"Food Chem."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"4921","DOI":"10.1080\/10408398.2022.2146654","article-title":"Inhibitory Mechanisms of Polyphenols on Heme Protein-Mediated Lipid Oxidation in Muscle Food: New Insights and Advances","volume":"64","author":"Wu","year":"2024","journal-title":"Crit. Rev. Food Sci. Nutr."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1097","DOI":"10.1021\/jf304775x","article-title":"Effect of Polyphenols on Oxymyoglobin Oxidation: Prooxidant Activity of Polyphenols in Vitro and Inhibition by Amino Acids","volume":"61","author":"Masuda","year":"2013","journal-title":"J. Agric. Food Chem."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"689","DOI":"10.1016\/j.meatsci.2014.05.030","article-title":"Evaluation of Three Vacuum Packaging Methods for Retail Beef Loin Cuts","volume":"98","author":"Strydom","year":"2014","journal-title":"Meat Sci."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"108826","DOI":"10.1016\/j.meatsci.2022.108826","article-title":"Effects of Oxygen Concentrations in Modified Atmosphere Packaging on Pork Quality and Protein Oxidation","volume":"189","author":"Li","year":"2022","journal-title":"Meat Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/j.foodcont.2017.06.009","article-title":"A Comprehensive Review on the Application of Active Packaging Technologies to Muscle Foods","volume":"82","author":"Ahmed","year":"2017","journal-title":"Food Control"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1080\/10408398.2017.1363712","article-title":"Effect of High Pressure Treatment on the Color of Fresh and Processed Meats: A Review","volume":"59","author":"Bak","year":"2019","journal-title":"Crit. Rev. Food Sci. Nutr."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1111\/1541-4337.12887","article-title":"Light-emitting Diodes (below 700 Nm): Improving the Preservation of Fresh Foods during Postharvest Handling, Storage, and Transportation","volume":"21","author":"Zhang","year":"2022","journal-title":"Compr. Rev. Food Sci. Food Saf."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2626","DOI":"10.1111\/1541-4337.12740","article-title":"Dielectric Barrier Discharge Cold Atmospheric Plasma: Influence of Processing Parameters on Microbial Inactivation in Meat and Meat Products","volume":"20","author":"Nasiru","year":"2021","journal-title":"Compr. Rev. Food Sci. Food Saf."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"132183","DOI":"10.1016\/j.foodchem.2022.132183","article-title":"Exploring the Underlying Mechanisms on NaCl-Induced Reduction in Digestibility of Myoglobin","volume":"380","author":"Liu","year":"2022","journal-title":"Food Chem."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1453","DOI":"10.1111\/1541-4337.12478","article-title":"Salt Intake from Processed Meat Products: Benefits, Risks and Evolving Practices","volume":"18","author":"Petit","year":"2019","journal-title":"Compr. Rev. Food Sci. Food Saf."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.meatsci.2015.02.012","article-title":"Reverse Electron Transport Effects on NADH Formation and Metmyoglobin Reduction","volume":"105","author":"Belskie","year":"2015","journal-title":"Meat Sci."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1016\/j.meatsci.2010.04.030","article-title":"Effects of Malate, Lactate, and Pyruvate on Myoglobin Redox Stability in Homogenates of Three Bovine Muscles","volume":"86","author":"Mohan","year":"2010","journal-title":"Meat Sci."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"5724","DOI":"10.1021\/jf1002842","article-title":"Effects of Lactate on Bovine Heart Mitochondria-Mediated Metmyoglobin Reduction","volume":"58","author":"Ramanathan","year":"2010","journal-title":"J. Agric. Food Chem."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"424","DOI":"10.1016\/j.meatsci.2011.01.021","article-title":"Effects of Pyruvate, Succinate, and Lactate Enhancement on Beef Longissimus Raw Color","volume":"88","author":"Ramanathan","year":"2011","journal-title":"Meat Sci."},{"key":"ref_19","first-page":"5","article-title":"Phytochemicals as Natural Additives for Quality Preservation and Improvement of Muscle Foods: A Focus on Fish and Fish Products","volume":"3","author":"Biswas","year":"2023","journal-title":"Food Mater. Res."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1111\/1541-4337.12298","article-title":"Plant Polyphenols as Antioxidant and Antibacterial Agents for Shelf-Life Extension of Meat and Meat Products: Classification, Structures, Sources, and Action Mechanisms","volume":"16","author":"Papuc","year":"2017","journal-title":"Compr. Rev. Food Sci. Food Saf."},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Li, Y., Li, J., Zhang, M., Liao, Y., Wang, F., and Qiao, M. (2025). Heterologous Production of CA in Microbial Hosts: Current Status and Perspectives. Front. Microbiol., 16.","DOI":"10.3389\/fmicb.2025.1570406"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"2979","DOI":"10.1021\/acs.jafc.0c07579","article-title":"CA and Its Derivatives: Antimicrobial Drugs toward Microbial Pathogens","volume":"69","author":"Khan","year":"2021","journal-title":"J. Agric. Food Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"143059","DOI":"10.1016\/j.ijbiomac.2025.143059","article-title":"CA Derivatives as Elastase Inhibitors: Mechanistic Insights and Therapeutic Potentials","volume":"309","author":"Lin","year":"2025","journal-title":"Int. J. Biol. Macromol."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"806","DOI":"10.1021\/acs.jafc.5b05511","article-title":"Effective Conversion of Metmyoglobin to Oxymyoglobin by Cysteine-Substituted Polyphenols","volume":"64","author":"Honda","year":"2016","journal-title":"J. Agric. Food Chem."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"9472","DOI":"10.1021\/jf5039508","article-title":"Reducing Effects of Polyphenols on Metmyoglobin and the in Vitro Regeneration of Bright Meat Color by Polyphenols in the Presence of Cysteine","volume":"62","author":"Miura","year":"2014","journal-title":"J. Agric. Food Chem."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/j.foodchem.2009.06.004","article-title":"Comparative Studies of Four Different Phenolic Compounds on in Vitro Antioxidative Activity and the Preventive Effect on Lipid Oxidation of Fish Oil Emulsion and Fish Mince","volume":"119","author":"Maqsood","year":"2010","journal-title":"Food Chem."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"138053","DOI":"10.1016\/j.foodchem.2023.138053","article-title":"Exploring the Interaction Mechanism of Chlorogenic Acid and Myoglobin: Insights from Structure and Molecular Dynamics Simulation","volume":"438","author":"Han","year":"2024","journal-title":"Food Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"118552","DOI":"10.1016\/j.lwt.2025.118552","article-title":"In-Depth Investigation of the Interaction between Quercetin and Myoglobin: A Combined Spectroscopy, Molecular Docking, and Molecular Dynamics Simulation Approach","volume":"233","author":"Sun","year":"2025","journal-title":"LWT"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"118023","DOI":"10.1016\/j.saa.2019.118023","article-title":"Analysis of Inhibitory Interaction between Epigallocatechin Gallate and Alpha-Glucosidase: A Spectroscopy and Molecular Simulation Study","volume":"230","author":"Dai","year":"2020","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_30","doi-asserted-by":"crossref","unstructured":"Li, Y., Zhao, Z., Nai, X., Li, M., Kong, J., Chen, Y., Liu, M., Zhang, Q., Liu, J., and Yan, H. (2023). Effects of Temperature, Metal Ions and Biosurfactants on Interaction Mechanism between CA Phenethyl Ester and Hemoglobin. Molecules, 28.","DOI":"10.3390\/molecules28083440"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/j.foodchem.2015.02.036","article-title":"Chlorogenic Acid-Mediated Gel Formation of Oxidatively Stressed Myofibrillar Protein","volume":"180","author":"Cao","year":"2015","journal-title":"Food Chem."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"119362","DOI":"10.1016\/j.ijpharm.2020.119362","article-title":"Evaluation of the Binding Properties of Drugs to Albumin from DSC Thermograms","volume":"583","author":"Sedov","year":"2020","journal-title":"Int. J. Pharm."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"4673","DOI":"10.1039\/C8FO00993G","article-title":"Proanthocyanidin B2 Attenuates Postprandial Blood Glucose and Its Inhibitory Effect on Alpha-Glucosidase: Analysis by Kinetics, Fluorescence Spectroscopy, Atomic Force Microscopy and Molecular Docking","volume":"9","author":"Han","year":"2018","journal-title":"Food Funct."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"135178","DOI":"10.1016\/j.foodchem.2022.135178","article-title":"Formation, Characterization, and Antigenicity of Lecithin-\u03b2-Conglycinin Complexes","volume":"407","author":"Yang","year":"2023","journal-title":"Food Chem."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"112737","DOI":"10.1016\/j.lwt.2021.112737","article-title":"Effect of Ultrasonic-Assisted Immersion Freezing and Quick-Freezing on Quality of Sea Bass during Frozen Storage","volume":"154","author":"Chen","year":"2022","journal-title":"LWT"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/j.foodchem.2017.01.124","article-title":"Cryoprotective Roles of Trehalose and Alginate Oligosaccharides during Frozen Storage of Peeled Shrimp (Litopenaeus vannamei)","volume":"228","author":"Zhang","year":"2017","journal-title":"Food Chem."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"127528","DOI":"10.1016\/j.foodchem.2020.127528","article-title":"The Mechanism of Chlorogenic Acid Inhibits Lipid Oxidation: An Investigation Using Multi-Spectroscopic Methods and Molecular Docking","volume":"333","author":"Cao","year":"2020","journal-title":"Food Chem."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"130239","DOI":"10.1016\/j.foodchem.2021.130239","article-title":"Lactoferrin-Ginsenoside Rg3 Complex Ingredients: Study of Interaction Mechanism and Preparation of Oil-in-Water Emulsion","volume":"363","author":"Yan","year":"2021","journal-title":"Food Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"101601","DOI":"10.1016\/j.fbio.2022.101601","article-title":"Complexation of Chlorogenic Acid Enhances the Antiproliferative Effect of Lactoferrin to Colon Cancer Cells","volume":"46","author":"Zhang","year":"2022","journal-title":"Food Biosci."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.foodchem.2017.01.131","article-title":"Comparison of Binding Interaction between \u03b2-Lactoglobulin and Three Common Polyphenols Using Multi-Spectroscopy and Modeling Methods","volume":"228","author":"Jia","year":"2017","journal-title":"Food Chem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1016\/j.foodchem.2014.04.106","article-title":"Inhibitory Effect of Morin on Tyrosinase: Insights from Spectroscopic and Molecular Docking Studies","volume":"163","author":"Wang","year":"2014","journal-title":"Food Chem."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"6291","DOI":"10.1021\/acs.jafc.1c01167","article-title":"Enzymatic and Nonenzymatic Conjugates of Lactoferrin and (\u2212)-Epigallocatechin Gallate: Formation, Structure, Functionality, and Allergenicity","volume":"69","author":"Li","year":"2021","journal-title":"J. Agric. Food Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"104990","DOI":"10.1016\/j.ultsonch.2020.104990","article-title":"Physicochemical Properties of Soy Protein Isolates-Cyanidin-3-Galactoside Conjugates Produced Using Free Radicals Induced by Ultrasound","volume":"64","author":"Xue","year":"2020","journal-title":"Ultrason. Sonochem."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"132044","DOI":"10.1016\/j.foodchem.2022.132044","article-title":"Effects of Preheat Treatment and Polyphenol Grafting on the Structural, Emulsifying and Rheological Properties of Protein Isolate from Cinnamomum Camphora Seed Kernel","volume":"377","author":"Yan","year":"2022","journal-title":"Food Chem."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"130071","DOI":"10.1016\/j.foodchem.2021.130071","article-title":"Effects of Different Dietary Polyphenols on Conformational Changes and Functional Properties of Protein\u2013Polyphenol Covalent Complexes","volume":"361","author":"Liu","year":"2021","journal-title":"Food Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"111193","DOI":"10.1016\/j.foodres.2022.111193","article-title":"The Effects of High Pressure Treatment on the Structural and Digestive Properties of Myoglobin","volume":"156","author":"Li","year":"2022","journal-title":"Food Res. Int."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.molstruc.2016.12.084","article-title":"Effect of Curcumin on the Binding of Cationic, Anionic and Nonionic Surfactants with Myoglobin","volume":"1134","author":"Mondal","year":"2017","journal-title":"J. Mol. Struct."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"130422","DOI":"10.1016\/j.foodchem.2021.130422","article-title":"Studies on the Interactions of Theaflavin-3,3\u2032-Digallate with Bovine Serum Albumin: Multi-Spectroscopic Analysis and Molecular Docking","volume":"366","author":"Yu","year":"2022","journal-title":"Food Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"135972","DOI":"10.1016\/j.foodchem.2023.135972","article-title":"Effects of Divalent Mercury on Myosin Structure of Large Yellow Croaker and Its Binding Mechanism: Multi-Spectroscopies and Molecular Docking","volume":"418","author":"Liu","year":"2023","journal-title":"Food Chem."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"107072","DOI":"10.1016\/j.foodhyd.2021.107072","article-title":"Study of the Binding Mechanism between Hydroxytyrosol and Bovine Serum Albumin Using Multispectral and Molecular Docking","volume":"122","author":"Lv","year":"2022","journal-title":"Food Hydrocoll."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"103293","DOI":"10.1016\/j.micron.2022.103293","article-title":"Review on the Applications of Atomic Force Microscopy Imaging in Proteins","volume":"159","author":"Hu","year":"2022","journal-title":"Micron"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"115475","DOI":"10.1016\/j.measurement.2024.115475","article-title":"Relationship between Surface Morphology and Wetting Characteristics of Coal Based on Optical Profilometer and Atomic Force Microscope","volume":"239","author":"Liu","year":"2025","journal-title":"Measurement"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"e14416","DOI":"10.1111\/jfbc.14416","article-title":"Cross-linking Effects of EGCG on Myofibrillar Protein from Common Carp (Cyprinus carpio) and the Action Mechanism","volume":"46","author":"Tan","year":"2022","journal-title":"J. Food Biochem."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"101737","DOI":"10.1016\/j.fbio.2022.101737","article-title":"Novel ACE Inhibitory Peptides Derived from Whey Protein Hydrolysates: Identification and Molecular Docking Analysis","volume":"48","author":"Li","year":"2022","journal-title":"Food Biosci."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"129589","DOI":"10.1016\/j.foodchem.2021.129589","article-title":"Extraction Optimization and Screening of Angiotensin-Converting Enzyme Inhibitory Peptides from Channa Striatus through Bioaffinity Ultrafiltration Coupled with LC-Orbitrap-MS\/MS and Molecular Docking","volume":"354","author":"Ma","year":"2021","journal-title":"Food Chem."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"105556","DOI":"10.1016\/j.tifs.2026.105556","article-title":"Advances in Molecular Dynamics Simulation of Meat Protein and Small Molecule Interactions: Insights into Mechanisms and Applications","volume":"169","author":"Hu","year":"2026","journal-title":"Trends Food Sci. Technol."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"116280","DOI":"10.1016\/j.foodres.2025.116280","article-title":"Identification of Key Aroma Compounds Contributing to the Pleasurable Sensory Experience of White Peony Tea Using GC\u2013MS, Computational Modeling, and Sensory Evaluation","volume":"208","author":"Wu","year":"2025","journal-title":"Food Res. Int."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"13497","DOI":"10.1080\/07391102.2021.1989040","article-title":"Exploring the Interaction Mechanism between Potential Inhibitor and Multi-Target Mur Enzymes of Mycobacterium Tuberculosis Using Molecular Docking, Molecular Dynamics Simulation, Principal Component Analysis, Free Energy Landscape, Dynamic Cross-Correlation Matrices, Vector Movements, and Binding Free Energy Calculation","volume":"40","author":"Kumari","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1111\/cbdd.14038","article-title":"Application of Molecular Dynamics Simulation in Biomedicine","volume":"99","author":"Wu","year":"2022","journal-title":"Chem. Biol. Drug Des."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"114653","DOI":"10.1016\/j.foodres.2024.114653","article-title":"Application of the Molecular Dynamics Simulation GROMACS in Food Science","volume":"190","author":"Yu","year":"2024","journal-title":"Food Res. Int."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"134824","DOI":"10.1016\/j.foodchem.2022.134824","article-title":"Molecular Dynamics Simulation of the Interaction of Food Proteins with Small Molecules","volume":"405","author":"Hu","year":"2023","journal-title":"Food Chem."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"11396","DOI":"10.1080\/10408398.2023.2238054","article-title":"Application of Molecular Dynamics Simulation in the Field of Food Enzymes: Improving the Thermal-Stability and Catalytic Ability","volume":"64","author":"Huang","year":"2024","journal-title":"Crit. Rev. Food Sci. Nutr."}],"container-title":["Foods"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2304-8158\/15\/19\/3365\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T04:21:50Z","timestamp":1790914910000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2304-8158\/15\/19\/3365"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,22]]},"references-count":62,"journal-issue":{"issue":"19","published-online":{"date-parts":[[2026,10]]}},"alternative-id":["foods15193365"],"URL":"https:\/\/doi.org\/10.3390\/foods15193365","relation":{},"ISSN":["2304-8158"],"issn-type":[{"value":"2304-8158","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,22]]}}}