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Even though, a number of computational methods have been developed for identifying interaction partners of various PRMs, most of these studies have used a sequence based approach and have identified interaction partners based on motifs/profiles obtained from sequence analysis of a known set of experimentally.

Similar computational approach is also being used to analyze enzymes associated with novel post translational modifications like AMPylation, Eliminylation etc. Prediction of protein-peptide interaction identification of protein interaction networks. Our research group is also investigating whether knowledge based structural bioinformatics approaches can be used for.

Nucleic Acids Res 45 (W1 W72-W79. Sharma C and Mohanty D (2017) Molecular dynamics simulations for deciphering structural basis of recognition of pre-let-7 miRNAs by LIN28. Biochemistry. Sain N and Mohanty D (2016) modPDZpep: a web resource for structure based analysis of human PDZ-mediated interaction.

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We have developed a knowledge based computational protocol for modeling structures of protein-peptide complexes and used this protocol to formulate a novel structure based approach for predicting substrates of protein kinases and MHC proteins. 

These structural principles are being used to develop novel knowledge based computational methods for prediction of substrate specificity of proteins and also for predicting structural folds for proteins in absence of detectable sequence homology.

38:W487-96. Kumar N and Mohanty D (2010) Identification of substrates for Ser/Thr kinases using residue based statistical pair potentials. Bioinformatics. Yadav G, Gokhale RS and Mohanty D (2009) Towards Prediction of Metabolic Products of Polyketide Synthases: An In Silico Analysis.

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Group Members Neetu Sain, Mansi Grover, Priyesh Agrawal, Bhushan Dilip Dhamale, Priya Gupta, Sana Amir. Summary of Research The main theme of the research project is to understand the structural principles that govern sequence to structure relationships in proteins and binding of various ligands to.

PLoS Comput Biol 5(4 e1000351. Kumar N and Mohanty D (2007) MODPROPEP : A program for knowledge based modeling of protein-peptide complexes. Nucleic Acids Res 35: W549-55. View Publications in PUBMED.

Biol  Direct 11:48. Sain N, Tiwari G and Mohanty D (2016) Understanding the molecular basis of substrate binding specificity of PTB domains. Sci Rep. 6: 31418. Khater S and Mohanty D (2015) Deciphering the Molecular Basis of Functional Divergence in AMPylating Enzymes by Molecular Dynamics.

 

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