Gevorg Grigoryan

Academic Appointments

Associate Professor of Computer Science
Adjunct Associate Professor of Biological Sciences
Adjunct Associate Professor of Chemistry

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.

Sudikoff 113
HB 6211
Biological Sciences
Computer Science
B.S. University of Maryland Baltimore County
Ph.D. Massachusetts Institute of Technology

Selected Publications

"Single methyl groups can act as toggle switches to specify transmembrane protein-protein interactions", L. He, H. Steinocher, A. Shelar, E. B. Cohen, E. N. Heim, B. B. Kragelund, G. Grigoryan, D. DiMaio, eLife6: e27701, 2017 [DOI].

"Sequence statistics of tertiary structural motifs reflect protein stability", F. Zheng, G. Grigoryan*, PLoS ONE12(5): e0178272, 2017 [PubMED] [DOI].

"Protein Structural Motifs in Prediction and Design", C. O. Mackenzie, G. GrigoryanCurrent Opinion in Structural Biology44: 161-167, 2017 [PubMED] [DOI].

"Design of self-assembling transmembrane helical bundles to elucidate principles required for membrane protein folding and ion transport", N. H. Joh, G. Grigoryan, Y. Wu, W. F. DeGrado, Philosophical Transactions B372(1726): 20160214, 2017 [PubMED] [DOI].

"Tertiary Alphabet for the Observable Protein Structural Universe", C. O. Mackenzie, J. Zhou, G. GrigoryanProceedings of the National Academy of Sciences113(47): E7438-E7447, 2016 [PubMED] [DOI].

"Graphene Symmetry Amplified by Designed Peptide Self-Assembly", G.-M. Mustata, Y. H. Kim*, J. Zhang, W. F. DeGrado, G. Grigoryan, M. Wanunu, Biophysical Journal110(11): 2507-2516, 2016 [DOI].

"Protein-Directed Self-Assembly of a Fullerene Crystal", K-H. Kim, D-K. Ko, Y-T. Kim, N. H. Kim, J. Paul, S-Q. Zhang, C. B. Murray, R. Acharya, W. F. DeGrado, Y. H. Kim, G. GrigoryanNature Communications7: 11429, 2016 [DOI].

"Tertiary Structural Propensities Reveal Fundamental Sequence/Structure Relationships", F. Zheng, J. Zhang, G. GrigoryanStructure23(5): 961-971, 2015 [DOI].

"Structure-based design of combinatorial mutagenesis libraries", D. Verma, G. Grigoryan, C. Bailey-Kellogg, Protein Science24(5): 895-908, 2015 [DOI].

"Computational Design and Experimental Characterization of Peptides Intended for pH-Dependent Membrane Insertion and Pore Formation", Y. Zhang, R. Bartz, G. Grigoryan, M. Bryant, J. Aaronson, S. Beck, N. Innocent, L. Klein, W. Procopio, T. Tucker, V. Jadhav, D. M. Tellers, William F. DeGrado, ACS Chemical Biology10(4): 1082-1093, 2015 [DOI].

"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. GrigoryanJournal of Molecular Biology427: 491-510, 2015 [DOI].

"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 Chemistry34: 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].

"Probing Designability via a Generalized Model of Helical Bundle Geometry", G. Grigoryan and W. F. DeGrado, Journal of Molecular Biology, 405(4): 1079-1100, 2011 [PubMED] [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].

"Design of Protein-interaction Specificity Gives Selective bZIP-binding Peptides", G. Grigoryan, A. W. Reinke, and A. E. Keating, Nature, 458: 859-864, 2009 [PubMED] [DOI].

"Cluster-Expansion Models for Flexible-Backbone Protein Energetics", J. R. Apgar, S. Hahn, G. Grigoryan, and A. E. Keating, Journal of Computational Chemistry, 30(15): 2402-2413, 2009 [PubMED] [DOI].

"Structural Specificity in Coiled-coil Interactions", G. Grigoryan and A. E. Keating, Current Opinion in Structural Biology, 18(4): 477-483, 2008 [PubMED] [DOI].

"Modest Membrane Hydrogen Bonds Deliver Rich Results", G. Grigoryan and W. F. DeGrado, Nature Chemical Biology, 4: 393-394, 2008 [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].

"Structure-based Prediction of bZIP Partnering Specificity", G. Grigoryan and A. E. Keating, Journal of Molecular Biology, 355(5): 1125-1142, 2006 [PubMED] [DOI].

"Coarse-Graining Protein Energetics in Sequence Variables", F. Zhou, G. Grigoryan, S. R. Lustig, A. E. Keating, G. Ceder, and D. Morgan, Physical Review Letters, 95(14): 148103, 2005 [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].

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