Assistant Professor of Computer ScienceAdjunct Assistant Professor of Biological Sciences
I am inspired by proteins. I would like to understand how each protein's function is encoded in its molecular structure and amino-acid sequence. This is a highly interdisciplinary pursuit, involving concepts from biology, physics, mathematics, computer science, and chemistry. Understanding the language of proteins will lead to cures for human diseases and will teach us how to engineer smart novel materials.
"De novo design of a transmembrane Zn2+ transporting four-helix bundle", N. H. Joh, T. Wang, M. P. Bhate, R. Acharya, Y. Wu, M. Grabe, M. Hong, G. Grigoryan, W. F. DeGrado, Science, 346(6216): 1520-1524, 2014 [DOI].
"Rapid Search for Tertiary Fragments Reveals Protein Sequence-Structure Relationships", J. Zhou, G. Grigoryan, Protein Science, [DOI] in press.
"Computational Design of Selective Peptides to Discriminate Between Similar PDZ Domains in an Oncogenic Pathway", F. Zheng, H. Jewell, J. Fitzpatrick, J. Zhang, D. F. Mierke, G. Grigoryan*, Journal of Molecular Biology, 2014 [DOI].
"Design and Designability of Protein-based Assemblies", J. Zhang, F. Zheng, G. Grigoryan*, Current Opinion in Structural Biology, 27: 79-86, 2014 [DOI].
"Absolute Free Energies of Biomolecules from Unperturbed Ensembles", G. Grigoryan,Journal of Computational Chemistry, 34: 2726–2741, 2013 [DOI].
"Mining Tertiary Structural Motifs for Assessment of Designability", J. Zhang, G. Grigoryan, Methods in Enzymology, 523: 21-40, 2013 [DOI].
"Structural Informatics, Modeling and Design with an Open Source Molecular Software Library (MSL)", D. W. Kulp, S. Subramaniam, J. E. Donald, B. T. Hannigan, B. K. Mueller, G. Grigoryan, A. Senes, Journal of Computational Chemistry, 33(20): 1645-1661, 2012 [DOI].
"Capture and Imaging of a Prehairpin Fusion Intermediate of the Paramyxovirus PIV5", Y. H. Kim, J. E. Donald, G. Grigoryan, G. P. Leser, A. Y. Fadeev , R. A. Lamb, W. F. DeGrado, Proc. Natl. Acad. Sci. USA, 108(52): 20992-20997, 2011 [DOI].
"Computational Design of Virus-like Protein Assemblies on Carbon Nanotube Surfaces", G. Grigoryan, Y. H. Kim, R. Acharya, K. Axelrod, R. M. Jain, L. Willis, M. Drndic, J. M. Kikkawa, and W. F. DeGrado, Science, 332(6033): 1071-1076, 2011 [DOI].
"Transmembrane Communication: General Principles and Lessons from the Structure and Function of the M2 Proton Channel, K+ Channels, and Integrin Receptors", G. Grigoryan, D. T. Moore, and W. F. DeGrado, Annual Review of Biochemistry, 80: 211-237, 2011 [DOI].
"Identifying and Reducing Error in Cluster Expansion Approximations of Protein Energies", S. Hahn, O. Ashenberg, G. Grigoryan, and A. E. Keating, Journal of Computational Chemistry, 31(16): 2900-2914, 2010 [PubMED] [DOI].
"Identification of bZIP Interaction Partners of Viral Proteins HBZ, MEQ, BZLF1, and K-bZIP Using Coiled-Coil Arrays", A. W. Reinke, G. Grigoryan, and A. E. Keating, Biochemistry, 49(9): 1985-1997, 2010 [PubMED] [DOI].
"Computing van der Waals Energies in the Context of the Rotamer Approximation", G. Grigoryan, A. Ochoa, and A. E. Keating, Proteins: Structure, Function, and Bioinformatics, 68(4): 863-878, 2007 [PubMED] [DOI].
"Ultra-fast Evaluation of Protein Conformational Energies Directly from Sequence", G. Grigoryan, F. Zhou, S. R. Lustig, G. Ceder, D. Morgan and A. E. Keating, PLoS Computational Biology, 2(6): e63, 2006 [PubMED] [DOI].
"Design of a Heterospecific, Tetrameric, 21-Residue Miniprotein with Mixed alpha/beta Structure", M. H. Ali, C. M. Taylor, G. Grigoryan, K. N. Allen, B. Imperiali, and A. E. Keating, Structure, 13(2): 225-234, 2005 [PubMED] [DOI].