Chemical Sciences

Biomolecular Modelling and Design

Modelling Biophysical Phenomena -Protein stability and dynamics Glycobiology Protein-small molecule, protein-protein and protein-carbohydrate interactions Ribosomes and antibacterial molecules Structure based drug design

Arooj, M., N. S. Gandhi, C. Kreck, D. W. Arrigan, and R. L. Mancera. 2016.“Adsorption and Unfolding of Lysozyme at a Polarized Aqueous-Organic Liquid Interface.”Journal of Physical Chemistry B 120 (12): 3100-3112. Gandhi, N. S., I. Landrieu, C. Byrne, P. Kukic, L. Amniai, F. Cantrelle, J. Wieruszeski, R. L. Mancera, Y. Jacquot, and G. Lippens. 2015.“A Phosphorylation-Induced Turn Defines the Alzheimer’s Disease AT8 Antibody Epitope on the Tau Protein.”Angewandte Chemie - International Edition 54 (23): 6819-6823. Gandhi, N. S., and R. L. Mancera. 2012. “Developing drugs from sugars: current state of glycosaminoglycan-derived therapeutics.” In Structural Glycobiology, ed. Elizabeth Yuriev and Paul A Ramsland, 259-294. USA: CRC Press. Gandhi, N. S., and R. L. Mancera. 2012.“Prediction of heparin binding sites in bone morphogenetic proteins (BMPs).”Biochimica et Biophysica Acta - Proteins and Proteomics 1824: 1374-1381. Zuo, Z., N. S. Gandhi, K. M. arndt, and R. L. Mancera. 2012.“Free Energy Calculations of the Interactions of c-Jun-based Synthetic Peptides with the c-Fos Protein.”Biopolymers 97 (11): 899-909. Gandhi, N. S., C. Freeman, C. R. Parish, and R. L. Mancera. 2012.“Computational analyses of the catalytic and heparin binding sites and their interactions with glycosaminoglycans in glycoside hydrolase family 79 endo-beta-D-glucuronidase (heparanase).”Glycobiology 22: 35-55. Tajne, S., R. Sanam, R. Gundla, N. S. Gandhi, R. L. Mancera, D. Boddupally, D. R. Vudem, and V. R. Khareedu. 2012.“Molecular modeling of Bt Cry1Ac (DI-DII)-ASAL (Allium sativum lectin)-fusion protein and its interaction with aminopeptidase N (APN) receptor of Manduca sexta.”Journal of Molecular Graphics and Modeling 33: 61-76. Raval, S., P. Raval, D. Bandyopadhyay, K. Soni, D. Yevale, D. Jogiya, H. Modi, A. Joharapurkar, N. S. Gandhi, M. Jain et al. 2008.“Design and synthesis of novel 3-hydroxy-cyclobut-3-ene-1,2-dione derivatives as thyroid hormone receptor ß (TR-ß) selective ligands.”Bioorganic & Medicinal Chemistry Letters 18 (14): 3919-3924. Kumar Srivastava, B., R. Soni, J. Patel, S. Jha, S. Shedage, N. S. Gandhi, K. Sairam, V. Pawar, N. Sadhwani, P. Mitra et al. 2008.“Facile synthesis, ex-vivo and in vitro screening of 3-sulfonamide derivative of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxy lic acid piperidin-1-ylamide (SR141716) a potent CB1 receptor antagonist.”Bioorganic & Medicinal Chemistry Letters 18 (14): 3882-3886. Srivastava, B., A. Joharapurkar, S. Raval, J. Patel, R. Soni, P. Raval, A. Gite, A. Goswami, N. Sadhwani, N. S. Gandhi et al. 2007.“Diaryl dihydropyrazole-3-carboxamides with significant in vivo antiobesity activity related to CB1 receptor antagonism: Synthesis, biological evaluation, and molecular modeling in the homology model.”Journal of Medicinal Chemistry 50 (24): 5951-5966. Lohray, B., N. S. Gandhi, B. Srivastava, and V. Lohray. 2006.“3D QSAR studies of N-4-arylacryloylpiperazin-1-yl-phenyl-oxazolidinones: A novel class of antibacterial agents.”Bioorganic & Medicinal Chemistry Letters 16 (14): 3817-3823.