David Rooklin, Ph.D. - Publications

Chemistry New York University, New York, NY, United States 
Enzyme simulations

7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, 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
2018 Hou X, Rooklin DW, Yang D, Liang X, Li K, Lu J, Wang C, Xiao P, Zhang Y, Sun JP, Fang H. Computational strategy for bound state structure prediction in structure-based virtual screening: a case study of protein tyrosine phosphatase receptor type O inhibitors. Journal of Chemical Information and Modeling. PMID 30299094 DOI: 10.1021/acs.jcim.8b00548  0.64
2017 Rooklin D, Modell AE, Li H, Berdan V, Arora PS, Zhang Y. Targeting Unoccupied Surfaces on Protein-Protein Interfaces. Journal of the American Chemical Society. PMID 28759230 DOI: 10.1021/jacs.7b05960  0.64
2016 Hou X, Rooklin D, Fang H, Zhang Y. Resveratrol serves as a protein-substrate interaction stabilizer in human SIRT1 activation. Scientific Reports. 6: 38186. PMID 27901083 DOI: 10.1038/srep38186  0.64
2015 Rooklin D, Wang C, Katigbak J, Arora PS, Zhang Y. AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein-Protein Interaction Interfaces. Journal of Chemical Information and Modeling. 55: 1585-99. PMID 26225450 DOI: 10.1021/acs.jcim.5b00103  0.56
2012 Rooklin DW, Lu M, Zhang Y. Revelation of a catalytic calcium-binding site elucidates unusual metal dependence of a human apyrase. Journal of the American Chemical Society. 134: 15595-603. PMID 22928549 DOI: 10.1021/ja307267y  0.56
2003 Rooklin DW, Schepers T, Raymond-Johansson MK, Michl J. Time-dependent density functional theory treatment of the first UV absorption band in all-transoid permethyloligosilanes SinMe 2n+2 (n = 2-8, 10) Photochemical and Photobiological Sciences. 2: 511-517. DOI: 10.1039/b302087h  0.56
2003 Fogarty HA, Casher DL, Imhof R, Schepers T, Rooklin DW, Michl J. σ bonds: Electronic structure, photophysics, and photochemistry of oligosilanes Pure and Applied Chemistry. 75: 999-1020.  0.56
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