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Sukrit Singh, Ph.D. - Publications

Affiliations: 
2010-2020 Washington University, Saint Louis, St. Louis, MO 
 2021- Memorial Sloan Kettering Cancer Center, Rockville Centre, NY, United States 
Area:
Biochemistry, Biophysics
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28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Zhang I, Rufa DA, Pulido I, Henry MM, Rosen LE, Hauser K, Singh S, Chodera JD. Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex. Journal of Chemical Theory and Computation. PMID 38164914 DOI: 10.1021/acs.jctc.3c01298  0.559
2023 Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, ... ... Singh S, et al. OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The Journal of Physical Chemistry. B. PMID 38154096 DOI: 10.1021/acs.jpcb.3c06662  0.62
2023 Outhwaite IR, Singh S, Berger BT, Knapp S, Chodera JD, Seeliger MA. Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting. Elife. 12. PMID 38047771 DOI: 10.7554/eLife.86189  0.686
2023 Boby ML, Fearon D, Ferla M, Filep M, Koekemoer L, Robinson MC, Chodera JD, Lee AA, London N, von Delft A, von Delft F, Achdout H, Aimon A, Alonzi DS, Arbon R, ... ... Singh S, et al. Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science (New York, N.Y.). 382: eabo7201. PMID 37943932 DOI: 10.1126/science.abo7201  0.746
2023 Nigam A, Hurley MFD, Li F, KonkoĬová E, Klíma M, Trylčová J, Pollice R, Çinaroğlu SS, Levin-Konigsberg R, Handjaya J, Schapira M, Chau I, Perveen S, Ng HL, Kaniskan HÜ, ... ... Singh S, et al. Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors. Biorxiv : the Preprint Server For Biology. PMID 37873443 DOI: 10.1101/2023.10.03.560722  0.347
2023 Zhang I, Rufa DA, Pulido I, Henry MM, Rosen LE, Hauser K, Singh S, Chodera JD. Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex. Journal of Chemical Theory and Computation. PMID 37450482 DOI: 10.1021/acs.jctc.3c00333  0.579
2023 Zhang I, Rufa DA, Pulido I, Henry MM, Rosen LE, Hauser K, Singh S, Chodera JD. Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex. Biorxiv : the Preprint Server For Biology. PMID 36945557 DOI: 10.1101/2023.03.07.530278  0.579
2023 Perner F, Stein EM, Wenge DV, Singh S, Kim J, Apazidis A, Rahnamoun H, Anand D, Marinaccio C, Hatton C, Wen Y, Stone RM, Schaller D, Mowla S, Xiao W, et al. MEN1 mutations mediate clinical resistance to menin inhibition. Nature. PMID 36922589 DOI: 10.1038/s41586-023-05755-9  0.55
2023 Outhwaite IR, Singh S, Berger BT, Knapp S, Chodera JD, Seeliger MA. Death by a Thousand Cuts â€" Combining Kinase Inhibitors for Selective Target Inhibition and Rational Polypharmacology. Biorxiv : the Preprint Server For Biology. PMID 36711619 DOI: 10.1101/2023.01.13.523972  0.688
2022 Cruz MA, Frederick TE, Mallimadugula UL, Singh S, Vithani N, Zimmerman MI, Porter JR, Moeder KE, Amarasinghe GK, Bowman GR. A cryptic pocket in Ebola VP35 allosterically controls RNA binding. Nature Communications. 13: 2269. PMID 35477718 DOI: 10.1038/s41467-022-29927-9  0.76
2021 Knoverek CR, Mallimadugula UL, Singh S, Rennella E, Frederick TE, Yuwen T, Raavicharla S, Kay LE, Bowman GR. Opening of a cryptic pocket in β-lactamase increases penicillinase activity. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34799442 DOI: 10.1073/pnas.2106473118  0.57
2021 Zimmerman MI, Porter JR, Ward MD, Singh S, Vithani N, Meller A, Mallimadugula UL, Kuhn CE, Borowsky JH, Wiewiora RP, Hurley MFD, Harbison AM, Fogarty CA, Coffland JE, Fadda E, et al. SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome. Nature Chemistry. PMID 34031561 DOI: 10.1038/s41557-021-00707-0  0.772
2021 Vithani N, Ward MD, Zimmerman MI, Novak B, Borowsky JH, Singh S, Bowman GR. SARS-CoV2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential. Biophysical Journal. PMID 33794150 DOI: 10.1016/j.bpj.2021.03.024  0.767
2021 Cubuk J, Alston JJ, Incicco JJ, Singh S, Stuchell-Brereton MD, Ward MD, Zimmerman MI, Vithani N, Griffith D, Wagoner JA, Bowman GR, Hall KB, Soranno A, Holehouse AS. The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA. Nature Communications. 12: 1936. PMID 33782395 DOI: 10.1038/s41467-021-21953-3  0.739
2020 Vithani N, Ward MD, Zimmerman MI, Novak B, Borowsky JH, Singh S, Bowman GR. SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential. Biorxiv : the Preprint Server For Biology. PMID 33330873 DOI: 10.1101/2020.12.10.420109  0.767
2020 Zimmerman MI, Porter JR, Ward MD, Singh S, Vithani N, Meller A, Mallimadugula UL, Kuhn CE, Borowsky JH, Wiewiora RP, Hurley MFD, Harbison AM, Fogarty CA, Coffland JE, Fadda E, et al. Citizen Scientists Create an Exascale Computer to Combat COVID-19. Biorxiv : the Preprint Server For Biology. PMID 32637963 DOI: 10.1101/2020.06.27.175430  0.771
2020 Cubuk J, Alston JJ, Incicco JJ, Singh S, Stuchell-Brereton MD, Ward MD, Zimmerman MI, Vithani N, Griffith D, Wagoner JA, Bowman GR, Hall KB, Soranno A, Holehouse AS. The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA. Biorxiv : the Preprint Server For Biology. PMID 32587966 DOI: 10.1101/2020.06.17.158121  0.745
2020 Brown CA, Hu L, Sun Z, Patel MP, Singh S, Porter JR, Sankaran B, Prasad BVV, Bowman GR, Palzkill T. Antagonism between substitutions in β-lactamase explains a path not taken in the evolution of bacterial drug resistance. The Journal of Biological Chemistry. PMID 32299911 DOI: 10.1074/Jbc.Ra119.012489  0.69
2018 Sun X, Singh S, Blumer K, Bowman GR. Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding. Elife. 7. PMID 30289386 DOI: 10.7554/Elife.38465  0.629
2018 Reddy DN, Singh S, Ho CMW, Patel J, Schlesinger P, Rodgers S, Doctor A, Marshall GR. Design, synthesis, and biological evaluation of stable β-Helices: Discovery of non-hemolytic antibacterial peptides. European Journal of Medicinal Chemistry. 149: 193-210. PMID 29501941 DOI: 10.1016/J.Ejmech.2018.02.057  0.487
2018 Sun X, Singh S, Blumer KJ, Bowman GR. Author response: Simulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding Elife. DOI: 10.7554/Elife.38465.031  0.598
2018 Singh S, Sun X, Blumer KJ, Bowman GR. Direct Observation of GDP Unbinding Reveals Multiple Allosteric Pathways Underlie G-Protein Activation Biophysical Journal. 114: 398a. DOI: 10.1016/J.Bpj.2017.11.2202  0.597
2017 Patrick G, Fang L, Schaefer J, Singh S, Bowman G, Wencewicz TA. Mechanistic Basis for ATP-Dependent Inhibition of Glutamine Synthetase by Tabtoxinine-β-Lactam. Biochemistry. PMID 29039929 DOI: 10.1021/Acs.Biochem.7B00838  0.564
2017 Singh S, Bowman GR. Quantifying allosteric communication via both concerted structural changes and conformational disorder with CARDS. Journal of Chemical Theory and Computation. PMID 28282132 DOI: 10.1021/Acs.Jctc.6B01181  0.605
2017 Tainer JA, Shen R, Ho C, Long WZ, Singh S, Burnett K, Hura GL, Nix JC, Bowman GR, Ellenberger T, Brosey CA. Defining allostery and interactions regulating apoptosis-inducing factor Acta Crystallographica Section a Foundations and Advances. 73: a316-a316. DOI: 10.1107/S0108767317096908  0.525
2017 Singh S, Bowman GR. Quantifying Allosteric Communication via Correlations in Structure and Disorder Biophysical Journal. 112: 498a. DOI: 10.1016/J.Bpj.2016.11.2693  0.539
2016 Brosey CA, Ho C, Long WZ, Singh S, Burnett K, Hura GL, Nix JC, Bowman GR, Ellenberger T, Tainer JA. Defining NADH-Driven Allostery Regulating Apoptosis-Inducing Factor. Structure (London, England : 1993). PMID 27818101 DOI: 10.1016/J.Str.2016.09.012  0.588
2015 Nelson CA, Epperson ML, Singh S, Elliott JI, Fremont DH. Structural Conservation and Functional Diversity of the Poxvirus Immune Evasion (PIE) Domain Superfamily. Viruses. 7: 4878-98. PMID 26343707 DOI: 10.3390/V7092848  0.374
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