Atomic Simulations of Protein Folding, Using the Replica Exchange Algorithm. - Hugh Nymeyer; S. Gnanakaran; Angel E. García (Numerical Computer Methods, Part D, 2004)

Genetic Signatures in the Envelope Glycoproteins of HIV-1 that Associate with Broadly Neutralizing Antibodies. - S. Gnanakaran; Marcus G. Daniels; Tanmoy Bhattacharya 001; Alan S. Lapedes; Anurag Sethi; Ming Li; Haili Tang; Kelli Greene; Hongmei Gao; Barton F. Haynes; Myron S. Cohen; George M. Shaw; et al. (PLoS Comput. Biol., 2010)

Quantifying Intramolecular Binding in Multivalent Interactions: A Structure-Based Synergistic Study on Grb2-Sos1 Complex. - Anurag Sethi; Byron Goldstein; S. Gnanakaran (PLoS Comput. Biol., 2011)

A Mechanistic Understanding of Allosteric Immune Escape Pathways in the HIV-1 Envelope Glycoprotein. - Anurag Sethi; Jianhui Tian; Cynthia A. Derdeyn; Bette T. Korber; S. Gnanakaran (PLoS Comput. Biol., 2013)

Effect of Glycosylation on an Immunodominant Region in the V1V2 Variable Domain of the HIV-1 Envelope gp120 Protein. - Jianhui Tian; Cesar A. López; Cynthia A. Derdeyn; Morris S. Jones; Abraham Pinter; Bette T. Korber; S. Gnanakaran (PLoS Comput. Biol., 2016)

Membrane perturbing properties of toxin mycolactone from Mycobacterium ulcerans. - Cesar A. López; Clifford J. Unkefer; Basil I. Swanson; Jessica M. J. Swanson; S. Gnanakaran (PLoS Comput. Biol., 2018)

Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria. - Rachael A. Mansbach; Inga V. Leus; Jitender Mehla; Cesar A. López; John K. Walker; Valentin V. Rybenkov; Nicolas W. Hengartner; Helen I. Zgurskaya; S. Gnanakaran (J. Chem. Inf. Model., 2020)