biblio

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Filters: Keyword is molecular dynamics  [Clear All Filters]
2006
A. V. Raghu, Gadaginamath, G. S., Jawalkar, S. S., Halligudi, S. B., and Aminabhavi, T. A., “Synthesis, characterization, and molecular modeling studies of novel polyurethanes based on 2,2 '-[ethane-1,2-diylbis(nitrilomethylylidene)]diphenol and 2,2 '-[hexane-1,6-diylbis(nitrilomethylylidene)]diphenol hard segments”, Journal of Polymer Science Part A-Polymer Chemistry, vol. 44, no. 20, pp. 6032-6046, 2006.
2012
A. S. Ijantkar and Natarajan, U., “Prediction of structure and energy of trans-1,4-polybutadiene glassy surface by atomistic simulations of free-standing ultrathin films”, Journal of Macromolecular Science Part B-Physics, vol. 51, no. 11, pp. 2201-2221, 2012.
A. Phadke, Zhang, C., Arman, B., Hsu, C. - C., Mashelkar, R. Anant, Lele, A. K., Tauber, M. J., Arya, G., and Varghese, S., “Rapid self-healing hydrogels”, Proceedings of the National Academy of Sciences of the United States of America, vol. 109, no. 12, pp. 4383-4388, 2012.
2013
M. More, Pahari, S., Roy, S., and Venkatnathan, A., “Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study”, Journal of Molecular Modeling, vol. 19, no. 1, pp. 109-118, 2013.
2016
S. K. Patel, Khedkar, V. M., Jha, P. C., Jasrai, Y. T., Pandya, H. A., George, L. - B., Highland, H. N., and Skelton, A. A., “Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model”, Journal of Biomolecular Structure & Dynamics, vol. 34, no. 2, pp. 290-303, 2016.
V. Sunder Avinash, Panigrahi, P., Chand, D., Pundle, A., Suresh, C. Gopalan, and Ramasamy, S., “Structural analysis of a penicillin V acylase from pectobacterium atrosepticum confirms the importance of two Trp residues for activity and specificity”, Journal of Structural Biology, vol. 193, no. 2, pp. 85-94, 2016.
2018
D. Chand, “Structure and function of a highly active Bile Salt Hydrolase (BSH) from Enterococcus faecalis and post-translational processing of BSH enzymes”, Biochim Biophys Acta., vol. 1866, no. 4, pp. 507-518, 2018.
2019
S. Bhosale, V. Nikte, S., Sengupta, D., and Joshi, M., “Differential dynamics underlying the Gln27Glu population variant of the beta(2)-adrenergic receptor”, Journal of Membrane Biology, vol. 252, no. 4-5, pp. 499-507, 2019.
2021
S. Singh, ,, Sengupta, D., and Kulkarni, K., “Dynamic coupling analysis on plant sesquiterpene synthases provides leads for the identification of product specificity determinants”, Biochemical and Biophysical Research Communications, vol. 536, pp. 107-114, 2021.
S. V. Nikte, Sonar, K., Tandale, A., Joshi, M., and Sengupta, D., “Loss of a water-mediated network results in reduced agonist affinity in a beta(2)-adrenergic receptor clinical variant”, Biochimica ET Biophysica Acta-Proteins and Proteomics, vol. 1869, no. 4, p. 140605, 2021.
N. Gujar, ,, Joshi, R. S., and Joshi, M., “Molecular characterization of the beta(2)-like octopamine receptor of helicoverpa armigera”, Journal of Membrane Biology, vol. 254, no. 3, 2021.
2023
N. Vijay Gone, Enayathullah, M. Ghalib, Thomas, J., Rathee, P., Prabhakar, R., Bokara, K. Kumar, and Sanjayan, G. J., “Discovery of SARS-CoV-2 inhibitors featuring novel histidine α-nitrile motif”, Chemistry and Biodiversity , vol. 20, no. 12, 2023.
R. Sahoo, Sahu, P., Swargam, S., Kumari, I., and Behera, B., “Repurposing small molecules of Tephrosia purpurea against SARS-CoV-2 main protease”, Journal of Biomolecular Structure and Dynamics, vol. 41, no. 14, pp. 6822-6833, 2023.
D. Saraf, Prakash, S., Pinjari, A., Pujari, B., and Sengupta, D., “Surface-induced demixing of self-assembled isomeric mixtures of citral”, Journal of Molecular Liquids, vol. 381, p. 121803, 2023.
2024
S. Amin, Krishnamurty, S., Dar, M. Ahmad, and Joshi, K., “Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation”, ChemPhysChem, vol. 25, no. 24, 2024.