Amitava Roy, Ph.D.

amitava.roy@nih.gov

My research interest is the accurate modeling of thermodynamical and chemical properties in biomolecular interactions, especially efficient modeling of entropic and allosteric effects in protein-protein and protein-ligand interactions. I am also interested in the development of methods to characterize biomolecules from their surface properties. My projects mainly involve understanding infectious diseases, specifically viral diseases, with focuses on therapeutics development.

I work closely with different groups within NIAID, including the microscopy group at the Rocky Mountain Laboratories (RML) of NIAID. And, if you haven't guessed it already, I live in a beautiful valley in Montana between the Bitterroot and Saphire mountain range, next to the Bitterroot River.

Selected Publications

Method developments:

Venkatraman V, Roy A. Fast and Accurate Estimation of Gas-Phase Entropy from the Molecular Surface Curvature. https://www.researchsquare.com/article/rs-605435/v1

Peterson LX, Togawa Y, Esquivel-Rodriguez J, Terashi G, Christoffer C, Roy A, Shin WH, Kihara D. Modeling the assembly order of multimeric heteroprotein complexes. PLoS Comput Biol. 2018 Jan;14(1):e1005937. PubMed Central PMCID: PMC5785014.

Peterson LX, Roy A, Christoffer C, Terashi G, Kihara D. Modeling disordered protein interactions from biophysical principles. PLoS Comput Biol. 2017 Apr;13(4):e1005485. PubMed Central PMCID: PMC5402988.

Roy A, Hua DP, Post CB. Analysis of Multidomain Protein Dynamics. J Chem Theory Comput. 2016 Jan 12;12(1):274-80. PubMed Central PMCID: PMC4900692.

Roy A, Post CB. Detection of long-range concerted motions in protein by a distance covariance. J Chem Theory Comput. 2012 Sep 11;8(9):3009-3014. PubMed Central PMCID: PMC3630994.

Infectious diseases:

Artikis E, Roy A, Verli H, Cordeiro Y, Caughey B. Accommodation of In-Register N-Linked Glycans on Prion Protein Amyloid Cores. ACS Chem Neurosci. 2020 Dec 16;11(24):4092-4097. PubMed PMID: 33180459.

Gernez, Y., de Jesus, A. A., Alsaleem, H., Macaubas, C., Roy, A., Lovell, D., ... & Weinacht, K. G. (2019). Severe autoinflammation in 4 patients with C-terminal variants in cell division control protein 42 homolog (CDC42) successfully treated with IL-1β inhibition. Journal of Allergy and Clinical Immunology, 144(4), 1122-1125.

Li Q, Bu W, Gabriel E, Aguilar F, Hoshino Y, Miyadera H, Hess C, Hornung RL, Roy A, Cohen JI. HLA-DQ β1 alleles associated with Epstein-Barr virus (EBV) infectivity and EBV gp42 binding to cells. JCI Insight. 2017 Feb 23;2(4):e85687. PubMed Central PMCID: PMC5313076.

Roy A, Post CB. Long-distance correlations of rhinovirus capsid dynamics contribute to uncoating and antiviral activity. Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5271-6. PubMed Central PMCID: PMC3325699.

Group Publications