Doree F Sitkoff

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  • David J. Tannory, Bryan Marten, +6 authors Barry Honig
  • 2001
In this paper, we combine high-level ab initio quantum chemical calculations with a continuum description of the solvent to obtain accurate solvation free energies of organic solutes in water. By using correlated wave functions at the generalized valence bondperfect pairing (GVB-PP) level, we are able to efficiently produce accurate gas-phase charge(More)
An open question in protein homology modeling is, how well do current modeling packages satisfy the dual criteria of quality of results and practical ease of use? To address this question objectively, we examined homology-built models of a variety of therapeutically relevant proteins. The sequence identities across these proteins range from 19% to 76%. A(More)
An important element of any structure-based virtual screening (SVS) technique is the method used to orient the ligands in the target active site. This has been a somewhat overlooked issue in recent SVS validation studies, with the assumption being made that the performance of an algorithm for a given set of orientation sampling settings will be(More)
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