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modeled structure
Rajasekaran R, Doss GP, Sudandiradoss C, Ramanathan K, Rituraj P, Rao S. Computational and Structural Investigation of Deleterious Functional SNPs in Breast Cancer BRCA2 Gene. Chinese Journal of Biotechnology. 2008;24:851-6.
Modulatory residues
Gulati G, Gaonkar KS, kamraj B, Kumar A, Purohit R. Structure based energy calculation to determine the regulation of G protein signalling by RGS and RGS-G protein interaction specificity. Interdisciplinary Sciences: Computational Life Sciences. 2012;4:173-82.
molecular biophysics
Imparato A, Pelizzola A, Zamparo M. Protein mechanical unfolding: A model with binary variables. The Journal of Chemical Physics. 2007;127:145105.
Bruscolini P, Pelizzola A, Zamparo M. Downhill versus two-state protein folding in a statistical mechanical model. The Journal of Chemical Physics. 2007;126:215103.
Zamparo M, Pelizzola A. Nearly symmetrical proteins: Folding pathways and transition states. The Journal of Chemical Physics. 2009;131:035101. Abstract
molecular configurations
Imparato A, Pelizzola A, Zamparo M. Protein mechanical unfolding: A model with binary variables. The Journal of Chemical Physics. 2007;127:145105.
Bruscolini P, Pelizzola A, Zamparo M. Downhill versus two-state protein folding in a statistical mechanical model. The Journal of Chemical Physics. 2007;126:215103.
Molecular dynamic simulation
Purohit R, Rajendran V, Sethumadhavan R. Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis. Journal of Molecular Modeling. 2011;17:869-77.
Molecular dynamics simulation
Kumar A, Rajendran V, Sethumadhavan R, Purohit R. Computational Investigation of Cancer-Associated Molecular Mechanism in Aurora A (S155R) Mutation. Cell Biochemistry and Biophysics. 2013:1-10.
Kumar A, Purohit R. Computational centrosomics: An approach to understand the dynamic behaviour of centrosome. Gene. 2012;511:125-6.
multiple network reconstruction
Tuncbag N, Braunstein A, Pagnani A, Huang S-, Chayes J, Borgs C, et al. Simultaneous Reconstruction of Multiple Signaling Pathways via the Prize-Collecting Steiner Forest Problem. In: Chor B, editor. Research in Computational Molecular Biology. Vol 7262. Springer Berlin Heidelberg; 2012. p. 287-301. (Lecture Notes in Computer Science; vol 7262).