Ahmad A, Millett IS, Doniach S, et al. 2003 Partially folded intermediates in insulin fibrillation. Biochemistry 42 11404–11416
Article CAS PubMed Google Scholar
Akbarian M, Ghasemi Y, Uversky VN, et al. 2018 Chemical modifications of insulin: Finding a compromise between stability and pharmaceutical performance. Int. J. Pharm. 547 450–468
Article CAS PubMed Google Scholar
Andersen CA and Rost B 2009 Secondary structure assignment. Struct. Bioinf. 44 459–484
Armen R, Alonso DO and Daggett V 2003 The role of α-, 310-, and π-helix in helix→ coil transitions. Protein Sci. 12 1145–1157
Article CAS PubMed PubMed Central Google Scholar
Banerjee P and Bagchi B 2020 Dynamical control by water at a molecular level in protein dimer association and dissociation. Proc. Natl. Acad. Sci. USA 117 2302–2308
Article CAS PubMed PubMed Central Google Scholar
Bemporad F, De Simone A, Chiti F, et al. 2012 Characterizing intermolecular interactions that initiate native-like protein aggregation. Biophys. J. 102 2595–2604
Article CAS PubMed PubMed Central Google Scholar
Berhanu WM and Masunov AE 2012 Controlling the aggregation and rate of release in order to improve insulin formulation: Molecular dynamics study of full-length insulin amyloid oligomer models. J. Mol. Model. 18 1129–1142
Article CAS PubMed Google Scholar
Bogatyreva N and Ivankov D 2008 The relationship between the solvent-accessible surface area of a protein and the number of native contacts in its structure. Mol. Biol. 42 932–938
Budi A, Legge S, Treutlein H, et al. 2004 Effect of external stresses on protein conformation: A computer modelling study. Eur. Biophys. J. 33 121–129
Article CAS PubMed Google Scholar
Caves LSD, Nguyen DT and Hubbard RE 1991 Conformational variability of insulin: A molecular dynamics analysis; in Molecular dynamics: Topics in molecular and structural biology (Ed.) JM Goodfellow (London: Palgrave) pp 27–68
Chinisaz M, Larijani B and Ebrahim-Habibi A 2014 A molecular modeling study on full-length insulin: Insight into initial events of amyloid formation. Struct. Chem. 25 1175–1185
Choi JY, May BCH, Wille H, et al. 2009 Molecular modeling of the misfolded insulin subunit and amyloid fibril. Biophys. J. 97 3187–3195
Article CAS PubMed PubMed Central Google Scholar
Conchillo-Solé O, de Groot NS, Avilés FX, et al. 2007 AGGRESCAN: A server for the prediction and evaluation of ‘hot spots’ of aggregation in polypeptides. BMC Bioinform. 8 65
Drazic A, Myklebust LM, Ree R, et al. 2016 The world of protein acetylation. Biochim. Biophys. Acta 1864 1372–1401
Article CAS PubMed Google Scholar
Driessen H, De Jong W, Tesser G, et al. 1985 The mechanism of N-terminal acetylation of protein. Crit. Rev. Biochem. 18 281–325
Essmann U, Perera L, Berkowitz ML, et al. 1995 A smooth particle mesh Ewald method. J. Chem. Phys. 103 8577–8593
Fávero-Retto MP, Palmieri LC, Souza TA, et al. 2013 Structural meta-analysis of regular human insulin in pharmaceutical formulations. Eur. J. Pharm. Biopharm. 85 1112–1121
Gao J, Mrksich M, Gomez FA, et al. 1995 Using capillary electrophoresis to follow the acetylation of the amino groups of insulin and to estimate their basicities. Anal. Chem. 67 3093–3100
Article CAS PubMed Google Scholar
Giorgetti S, Greco C, Tortora P, et al. 2018 Targeting amyloid aggregation: an overview of strategies and mechanisms. Int. J. Mol. Sci. 19 2677
Article PubMed PubMed Central Google Scholar
Gorai B and Vashisth H 2022 Progress in simulation studies of insulin structure and function. Front. Endocrinol. 13 908724
Haghighi-Poodeh S, Kurganov B, Navidpour L, et al. 2020 Characterization of arginine preventive effect on heat-induced aggregation of insulin. Int. J. Biol. Macromol. 145 1039–1048
Article CAS PubMed Google Scholar
Harrison R, Sharpe P, Singh Y, et al. 2007 Amyloid peptides and proteins in review. Rev. Physiol. Biochem. Pharmacol. 159 1–77
Hornak V, Abel R, Okur A, et al. 2006 Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins Struct. Funct. Bioinf. 65 712–725
Jonassen I, Havelund S, Ribel U, et al. 2006 Biochemical and physiological properties of a novel series of long-acting insulin analogs obtained by acylation with cholic acid derivatives. Pharm. Res. 23 49–55
Article CAS PubMed Google Scholar
Kamelnia R, Goliaei B, Shariatpanahi SP, et al. 2023 Chemical modification of the amino groups of human insulin: Investigating structural properties and amorphous aggregation of acetylated species. Protein J. 42 383–398
Article CAS PubMed Google Scholar
Kannan S and Zacharias M 2007 Enhanced sampling of peptide and protein conformations using replica exchange simulations with a peptide backbone biasing-potential. Proteins 66 697–706
Article CAS PubMed Google Scholar
Krieger E and Vriend G 2015 New ways to boost molecular dynamics simulations. J. Comput. Chem. 36 996–1007
Article CAS PubMed PubMed Central Google Scholar
Krieger E, Darden T, Nabuurs SB, et al. 2004 Making optimal use of empirical energy functions: Force-field parameterization in crystal space. Proteins 57 678–683
Article CAS PubMed Google Scholar
Krieger E, Nielsen JE, Spronk CA, et al. 2006 Fast empirical pKa prediction by Ewald summation. J. Mol. Graph. Model. 25 481–486
Article CAS PubMed Google Scholar
Legge F, Budi A, Treutlein H, et al. 2006 Protein flexibility: Multiple molecular dynamics simulations of insulin chain B. Biophys. Chem. 119 146–157
Article CAS PubMed Google Scholar
Levitt M, Hirshberg M, Sharon R, et al. 1995 Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution. Comput. Phys. Commun. 91 215–231
Li J, Rossetti G, Dreyer J, et al. 2014 Molecular simulation-based structural prediction of protein complexes in mass spectrometry: The human insulin dimer. PLoS Comput. Biol. 10 1003838
Lobanov MY, Bogatyreva N and Galzitskaya O 2008 Radius of gyration as an indicator of protein structure compactness. Mol. Biol. 42 623–628
Mark P and Nilsson L 2001 Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298K. J. Phys. Chem. A 105 9954–9960
Mendonca A, Thandapani P, Nagarajan P, et al. 2022 Role of microRNAs in regulation of insulin secretion and insulin signaling involved in type 2 diabetes mellitus. J. Biosci. 47 58
Monzon AM, Zea DJ, Fornasari MS, et al. 2017 Conformational diversity analysis reveals three functional mechanisms in proteins. PLoS Comput. Biol. 13 e1005398
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