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List of Publications.

A. Banerjee and S. Gosavi
"Potential Self-Peptide Inhibitors of the SARS-CoV-2 Main Protease"
J Phys Chem B. 2023 Feb 2;127(4):855-865.

D.M. Anderson, L.P. Jayanthi, S. Gosavi and E.M. Meiering
"Engineering the kinetic stability of a β-trefoil protein by tuning its topological complexity"
Front Mol Biosci. 2023 Feb 8:10:1021733.

D.L. Prakash and S. Gosavi
"The diversity of protein-protein interaction interfaces within T= 3 icosahedral viral capsids"
Front Mol Biosci. 2022 Oct 20:9:967877.

S. Yadahalli, L.P. Jayanthi and S. Gosavi
"A Method for Assessing the Robustness of Protein Structures by Randomizing Packing Interactions"
Front Mol Biosci. 2022 Jun 27:9:849272.

S. Neelamraju, S. Gosavi and D.J. Wales
"The energy landscape perspective: cutting a Gordian knot"
Frontiers of Nanoscience. 2022 21:1-18.

D.L. Prakash and S. Gosavi
"Understanding the Folding Mediated Assembly of the Bacteriophage MS2 Coat Protein Dimers"
J Phys Chem B. 2021 Aug 12;125(31):8722-8732

V.L. Terse and S. Gosavi
"The Molecular Mechanism of Domain Swapping of the C-Terminal Domain of the SARS-Coronavirus Main Protease"
Biophys J. 2021 Feb 2; 120(3): 504–516.

S. Neelamraju, D.J. Wales and S. Gosavi
"Protein energy landscape exploration with structure-based models"
Curr. Op. Struct. Biol. 2020 Oct: 64:145-151.

L.P. Jayanthi, N.M. Mascarenhas and S. Gosavi
"Structure dictates the mechanism of ligand recognition in the histidine and maltose binding proteins"
Curr Res Struct Biol. 2020 Aug 17:2:180-190.

S. Neelamraju, D.J. Wales and S. Gosavi
"Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins"
J Chem Inf Model. 2019 May 28;59(5):1703-1708.

N. Nandwani, P. Surana, H. Negi, N. M. Mascarenhas, J. B. Udgaonkar, R. Das and S. Gosavi
"A five-residue motif for the design of domain swapping in proteins."
Nat. Comm., 10, 452, 2019.

S. Neelamraju, S. Gosavi and D. J. Wales
"Energy landscape of the designed protein Top7."
J. Phys. Chem. B, 122, 12282-12291, 2018.

V. L. Terse and S. Gosavi
"The Sensitivity of Computational Protein Folding to Contact Map Perturbations: The Case of Ubiquitin Folding and Function."
J. Phys. Chem. B, 122, 11497-11507, 2018.

V. V. Hemanth G. R. and S. Gosavi
"On the folding of a structurally complex protein to its metastable active state."
Proc. Natl. Acad. Sci., 115, 1998-2003, 2018.

N. M. Mascarenhas, V. L. Terse and S. Gosavi
"Intrinsic Disorder in a Well-Folded Globular Protein."
J. Phys. Chem. B, 122, 1876-1884, 2018.

V. Mandalaparthy, V. R. Sanaboyana, H. Rafalia and S. Gosavi
"Exploring the effects of sparse restraints on protein structure prediction."
Proteins, 86, 248-262, 2018.

S. Yadahalli, J. Li, D. P. Lane, S. Gosavi and C. S. Verma.
"Characterizing the conformational landscape of MDM2-binding p53 peptides using Molecular Dynamics simulations."
Sci. Rep., 7, 15600, 2017.

N. M. Mascarenhas and S. Gosavi
"Understanding protein domain-swapping using structure-based models of protein folding."
Prog. Biophys. Mol. Biol., 128, 113-120, 2017.

N. Nandwani, P. Surana, J. B. Udgaonkar, R. Das and S. Gosavi
"Amino‐acid composition after loop deletion drives domain swapping."
Prot. Sci., 26, 1994-2002, 2017.

S. Yadahalli and S. Gosavi
"Packing energetics determine the folding routes of the RNase-H proteins."
Phys. Chem. Chem. Phys., 19, 9164-9173, 2017.

V. V. Hemanth G. R., R. Desikan, K. G. Ayappa, and S. Gosavi
"Capturing the Membrane-Triggered Conformational Transition of an α-Helical Pore-Forming Toxin"
J. Phys. Chem. B, 120, 12064-12078, 2016.

N. M. Mascarenhas and S. Gosavi
"Protein Domain-Swapping Can Be a Consequence of Functional Residues"
J. Phys. Chem. B, 120, 6929-6938, 2016.

V. V. Hemanth G. R. and S. Gosavi
"Using the folding landscapes of proteins to understand protein function"
Curr. Op. Struct. Biol., 36, 67-74, 2016.

S. Yadahalli and S. Gosavi
"Functionally relevant specific packing can determine protein folding routes"
J. Mol. Biol., 428, 509-521, 2016.

A. Broom, S. M. Ma, K. Xia, H. Rafalia, K. Trainor, W. Colón, S. Gosavi and E. M. Meiering
"Designed protein reveals structural determinants of extreme kinetic stability"
Proc. Natl. Acad. Sci., 112, 14605-14610, 2015.

V. V. Hemanth G. R. and S. Gosavi
"Structural Perturbations Present in the Folding Cores of Interleukin-33 and Interleukin-1β Correlate to Differences in Their Function"
J. Phys. Chem. B, 119, 11203-11214, 2015.

A. Broom, S. Gosavi and E. M. Meiering
"Protein unfolding rates correlate as strongly as folding rates with native structure"
Prot. Sci., 24, 580-587, 2015.

V. V. Hemanth G. R. and S. Gosavi
"In the multi-domain protein adenylate kinase, domain insertion facilitates cooperative folding while accommodating function at domain interfaces"
PLOS Comput. Biol., 10, e1003938, 2014.

S. Yadahalli, V. V. Hemanth G. R. and S. Gosavi
"Modeling Non-Native Interactions in Designed Proteins"
Isr. J. Chem., 54, 1230-1240, 2014.

S. Yadahalli and S. Gosavi
"Designing cooperativity into the designed protein Top7"
Proteins, 82, 364-374, 2014.

S. Gosavi
"Understanding the folding-function tradeoff in proteins"
PLOS ONE, 8, e61222, 2013.

D. T. Capraro, S. Gosavi, M. Roy, J. N. Onuchic, and P. A. Jennings
"Folding circular permutants of IL-1β: Route selection driven by functional frustration"
PLOS ONE, 7, e38512, 2012.

D. T. Capraro, M. Roy, J. N. Onuchic, S. Gosavi and P. A. Jennings
"β-Bulge triggers route-switching on the functional landscape of interleukin-1β"
Proc. Natl. Acad. Sci., 109, 1490-1493, 2012.

2009 and earlier:

P. C. Whitford, J. K. Noel, S. Gosavi, A. Schug, K. Y. Sanbonmatsu and J. N. Onuchic
"An All-atom Structure-Based Potential for Proteins: Bridging Minimal Models with All-atom Empirical Forcefields"
Proteins, 75, 430-41, 2009.

B. Andrews, S. Gosavi, J. M. Finke, J. N. Onuchic and P. A. Jennings
"The Multiple Basin Landscape in GFP Folding"
Proc. Natl. Acad. Sci., 105, p. 12283, 2008.

S. Gosavi, P. C. Whitford, P. A. Jennings and J. N. Onuchic
"Extracting Function from a β-Trefoil Folding Motif"
Proc. Natl. Acad. Sci., 105, p. 10384, 2008.

P. C. Whitford, S. Gosavi and J. N. Onuchic
"Conformational transitions in adenylate kinase: Allosteric communication reduces misligation"
J. Biol. Chem., 283, p. 2042, 2008.

L. L. Chavez, S. Gosavi, P. A. Jennings and J. N. Onuchic
"Multiple routes lead to the native state in the energy landscape of the β-trefoil family"
Proc. Natl. Acad. Sci., 103, p. 10254, 2006.

S. Gosavi, L. L. Chavez, P. A. Jennings and J. N. Onuchic
"Topological Frustration and the folding of Interleukin-1β"
J. Mol. Biol., 357, p. 986, 2006.

S. Gosavi and R. A. Marcus
"Inverse Photoemission at Metal Electrodes"
Electrochim. Acta., 40, p. 3, 2003.

S. Gosavi, Y. Q. Gao and R. A. Marcus
"Temperature Dependence of the Electronic Factor in the Nonadiabatic Electron Transfer at Metal and Semiconductor Electrodes"
J. Electroanal. Chem., 500, p. 71, 2001.

S. Gosavi and R. A. Marcus
"Nonadiabatic Electron Transfer at Metal Surfaces"
J. Phys. Chem. B, 104, p. 2067, 2000.