Gautham used DNA Crystallography to study the impact of metal ions on the transition of right-handed B-DNA to left-handed Z-DNA.[7] as well as the self assembly of DNA decameric sequences into a four-way Holliday junction[8] In the area of structural bioinformatics, Gautham developed a novel Ab initio computational method using Mutually Orthogonal Latin squares (MOLS) - a technique employed in the area of experimental design - to efficiently sample the conformational space of polypeptides and proteins in order to identify global minimum energy conformations.[9] Later, his laboratory applied the MOLS technique to the problem of molecular docking[10][11] and produced an open source software package called MOLS.[12]
Gautham was elected a Fellow of the National Academy of Sciences, India (FNASc), India in 2007.[17] He was awarded the BOYSCAST Fellowship from DST, India in 1990. He received the Martin Foster Gold Medal in 1983 for Best Thesis in the Division of Physics and Mathematics by the Indian Institute of Science.[citation needed]
^Venkadesh S, Mandal PK, Gautham N (April 2011). "The sequence d(CGGCGGCCGC) self-assembles into a two dimensional rhombic DNA lattice". Biochemical and Biophysical Research Communications. 407 (3): 548–51. doi:10.1016/j.bbrc.2011.03.056. PMID21419105.
^Viji SN, Prasad PA, Gautham N (December 2009). "Protein-ligand docking using mutually orthogonal Latin squares (MOLSDOCK)". Journal of Chemical Information and Modeling. 49 (12): 2687–94. doi:10.1021/ci900332a. PMID19968302.