| The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA J Cubuk, JJ Alston, JJ Incicco, S Singh, MD Stuchell-Brereton, MD Ward, ... Nature Communications 12 (1), 1-17, 2021 | 559 | 2021 |
| SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome MI Zimmerman, JR Porter, MD Ward, S Singh, N Vithani, A Meller, ... Nature chemistry 13 (7), 651-659, 2021 | 290* | 2021 |
| MEN1 mutations mediate clinical resistance to menin inhibition F Perner, EM Stein, DV Wenge, S Singh, J Kim, A Apazidis, ... Nature 615 (7954), 913-919, 2023 | 116 | 2023 |
| Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 115* | 2023 |
| Openmm 8: Molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 101 | 2023 |
| SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential N Vithani, MD Ward, MI Zimmerman, B Novak, JH Borowsky, S Singh, ... Biophysical Journal 120 (14), 2880-2889, 2021 | 85 | 2021 |
| Defining NADH-Driven Allostery Regulating Apoptosis-Inducing Factor CA Brosey, C Ho, WZ Long, S Singh, K Burnett, GL Hura, JC Nix, ... Structure 24 (12), 2067-2079, 2016 | 66 | 2016 |
| Quantifying allosteric communication via both concerted structural changes and conformational disorder with CARDS S Singh, GR Bowman Journal of Chemical Theory and Computation 13 (4), 1509-1517, 2017 | 57 | 2017 |
| Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding X Sun, S Singh, KJ Blumer, GR Bowman eLife 7, e38465, 2018 | 54 | 2018 |
| Structural conservation and functional diversity of the poxvirus immune evasion (PIE) domain superfamily CA Nelson, ML Epperson, S Singh, JI Elliott, DH Fremont Viruses 7 (9), 4873-4893, 2015 | 47 | 2015 |
| A cryptic pocket in Ebola VP35 allosterically controls RNA binding MA Cruz, TE Frederick, U Mallimadugula, S Singh, N Vithani, ... Nature Communications 13 (2269), 2021 | 38* | 2021 |
| The small molecule JIB-04 disrupts O 2 binding in the Fe-dependent histone demethylase KDM4A/JMJD2A B Cascella, SG Lee, S Singh, JM Jez, LM Mirica Chemical Communications 53 (13), 2174-2177, 2017 | 31 | 2017 |
| Lithium protects against glucocorticoid induced neural progenitor cell apoptosis in the developing cerebellum O Cabrera, J Dougherty, S Singh, BS Swiney, NB Farber, KK Noguchi Brain research 1545, 54-63, 2014 | 29 | 2014 |
| Opening of a cryptic pocket in β-lactamase increases penicillinase activity CR Knoverek, UL Mallimadugula, S Singh, E Renella, TE Frederick, ... Proceedings of the National Academy of Sciences 118 (47), 2021 | 24 | 2021 |
| Antagonism between substitutions in β-lactamase explains a path not taken in the evolution of bacterial drug resistance CA Brown, L Hu, Z Sun, MP Patel, S Singh, JR Porter, B Sankaran, ... Journal of Biological Chemistry 295 (21), 7376-7390, 2020 | 20 | 2020 |
| Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein: protein complex I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ... J. Chem. Theory Comput., 19, 15, 4863–4882, 2023 | 13 | 2023 |
| Design, synthesis, and biological evaluation of stable β6. 3-Helices: Discovery of non-hemolytic antibacterial peptides DN Reddy, S Singh, CMW Ho, J Patel, P Schlesinger, S Rodgers, ... European journal of medicinal chemistry 149, 193-210, 2018 | 12 | 2018 |
| Mechanistic Basis for ATP-Dependent Inhibition of Glutamine Synthetase by Tabtoxinine-β-lactam GJ Patrick, L Fang, J Schaefer, S Singh, GR Bowman, TA Wencewicz Biochemistry 57 (1), 117-135, 2018 | 9 | 2018 |
| Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes AK Nigam, MFD Hurley, F Li, E Konkoľová, M Klíma, J Trylčová, R Pollice, ... Digital Discovery, 2024 | 4* | 2024 |
| Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting IR Outhwaite, S Singh, BT Berger, S Knapp, JD Chodera, MA Seeliger Elife 12, e86189, 2023 | 4* | 2023 |
Gregory R. BowmanProfessor, University of PennsylvaniaVerified email at seas.upenn.edu
