Effects of acetylation on human insulin structure, and dynamics at different temperatures: A molecular dynamics simulation study

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

Google Scholar 

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

Article  CAS  Google Scholar 

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

Article  CAS  Google Scholar 

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

Article  Google Scholar 

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

Article  CAS  Google Scholar 

Essmann U, Perera L, Berkowitz ML, et al. 1995 A smooth particle mesh Ewald method. J. Chem. Phys. 103 8577–8593

Article  CAS  Google Scholar 

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

Article  PubMed  Google Scholar 

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

CAS  PubMed  Google Scholar 

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

Article  CAS  Google Scholar 

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

Article  CAS  Google Scholar 

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

Article  Google Scholar 

Lobanov MY, Bogatyreva N and Galzitskaya O 2008 Radius of gyration as an indicator of protein structure compactness. Mol. Biol. 42 623–628

Article  CAS  Google Scholar 

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

Article  CAS  Google Scholar 

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

Article  CAS  Google Scholar 

Monzon AM, Zea DJ, Fornasari MS, et al. 2017 Conformational diversity analysis reveals three functional mechanisms in proteins. PLoS Comput. Biol. 13 e1005398

Article  PubMed 

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