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Common folding mechanism of a beta-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations.
Thukral L, Smith JC, Daidone I. Thukral L, et al. J Am Chem Soc. 2009 Dec 23;131(50):18147-52. doi: 10.1021/ja9064365. J Am Chem Soc. 2009. PMID: 19919102
Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding.
Nagpal S, Tiwari S, Mapa K, Thukral L. Nagpal S, et al. Among authors: thukral l. PLoS Comput Biol. 2015 Sep 22;11(9):e1004496. doi: 10.1371/journal.pcbi.1004496. eCollection 2015. PLoS Comput Biol. 2015. PMID: 26394388 Free PMC article.
β-Structure within the Denatured State of the Helical Protein Domain BBL.
Thukral L, Schwarze S, Daidone I, Neuweiler H. Thukral L, et al. J Mol Biol. 2015 Sep 25;427(19):3166-76. doi: 10.1016/j.jmb.2015.08.007. Epub 2015 Aug 14. J Mol Biol. 2015. PMID: 26281710
Monitoring the folding kinetics of a β-hairpin by time-resolved IR spectroscopy in silico.
Daidone I, Thukral L, Smith JC, Amadei A. Daidone I, et al. Among authors: thukral l. J Phys Chem B. 2015 Apr 9;119(14):4849-56. doi: 10.1021/acs.jpcb.5b01477. Epub 2015 Mar 31. J Phys Chem B. 2015. PMID: 25777154
Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.
Thukral L, Daidone I, Smith JC. Thukral L, et al. PLoS Comput Biol. 2011 Sep;7(9):e1002137. doi: 10.1371/journal.pcbi.1002137. Epub 2011 Sep 8. PLoS Comput Biol. 2011. PMID: 21931542 Free PMC article.
Specific Cholesterol Binding Drives Drastic Structural Alterations in Apolipoprotein A1.
Ray A, Ghosh A, Chakraborty R, Upadhyay SK, Maiti S, Sengupta S, Thukral L. Ray A, et al. Among authors: thukral l. J Phys Chem Lett. 2018 Oct 18;9(20):6060-6065. doi: 10.1021/acs.jpclett.8b02042. Epub 2018 Oct 4. J Phys Chem Lett. 2018. PMID: 30256643
The Molecular Mechanism Underlying Recruitment and Insertion of Lipid-Anchored LC3 Protein into Membranes.
Thukral L, Sengupta D, Ramkumar A, Murthy D, Agrawal N, Gokhale RS. Thukral L, et al. Biophys J. 2015 Nov 17;109(10):2067-78. doi: 10.1016/j.bpj.2015.09.022. Biophys J. 2015. PMID: 26588566 Free PMC article.
ProRegIn: a regularity index for the selection of native-like tertiary structures of proteins.
Thukral L, Shenoy SR, Bhushan K, Jayaram B. Thukral L, et al. J Biosci. 2007 Jan;32(1):71-81. doi: 10.1007/s12038-007-0007-2. J Biosci. 2007. PMID: 17426381
Structure and dynamics of DRD4 bound to an agonist and an antagonist using in silico approaches.
Jatana N, Thukral L, Latha N. Jatana N, et al. Among authors: thukral l. Proteins. 2015 May;83(5):867-80. doi: 10.1002/prot.24716. Epub 2015 Mar 26. Proteins. 2015. PMID: 25371112
Lipidated proteins: Spotlight on protein-membrane binding interfaces.
Ray A, Jatana N, Thukral L. Ray A, et al. Among authors: thukral l. Prog Biophys Mol Biol. 2017 Sep;128:74-84. doi: 10.1016/j.pbiomolbio.2017.01.002. Epub 2017 Feb 3. Prog Biophys Mol Biol. 2017. PMID: 28167047 Review.
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