Eric Knoll

Representative publications:

  • ''A Localized Orbital Analysis of the Thermochemical Errors in Hybrid Density Functional Theory: Achieving Chemical Accuracy via a Simple Empirical Correction Scheme,'' R. A. Friesner, E. H. Knoll, and Y. Cao
    J. Chem. Phys., 125, 124107 (2006).

  • ''Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory,'' E. H. Knoll and R. A. Friesner
    J. Phys. Chem. B, 110, 18787 (2006).

  • ''PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and Preliminary results,'' S. L. Dixon, A. M. Smondyrev, E. H. Knoll, S. N. Rao, D. E. Shaw, and R. A. Friesner
    J. Computer. Aided Mol. Des., 20, 647 (2006).

  • ''Glide: A New Approach for Rapid, Accurate Docking and Scoring. I. Method and Assessment of Docking Accuracy,'' R. A. Friesner, J. L. Banks, R. B. Murphy, T. A. Halgren, J. J. Klicic, D. T. Mainz, Matthew P. Repasky, E. H. Knoll, D. E. Shaw, M. Shelley, J. K. Perry, L. C. Sander, and P. S. Shenkin
    J. Med. Chem., 47, 1739 (2004).

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