Simon P. Webb, Ph.D.
Affiliations: | VeraChem |
Area:
computational chemistry, quantum chemistry, molecular modeling, computer-aided drug designWebsite:
http://www.verachem.comGoogle:
"Simon Webb"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Mark S. Gordon | grad student | 1997 | Iowa State |
| Sharon Hammes-Schiffer | post-doc | 2001 | Penn State |
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Publications
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| Zahariev F, Xu P, Westheimer BM, et al. (2023) The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055 |
| Molani F, Webb S, Cho AE. (2023) Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734 |
| Molani F, Webb S, Cho AE. (2023) Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734 |
| Schröder GC, O'Dell WB, Webb SP, et al. (2022) Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase. Chemical Science. 13: 13303-13320 |
| Xu P, Sattasathuchana T, Guidez E, et al. (2021) Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122 |
| Chen W, Gilson MK, Webb SP, et al. (2010) Modeling Protein-Ligand Binding by Mining Minima. Journal of Chemical Theory and Computation. 6: 3540-3557 |
| Arora P, Slipchenko LV, Webb SP, et al. (2010) Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. The Journal of Physical Chemistry. A. 114: 6742-50 |
| Webb SP. (2006) Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems Theoretical Chemistry Accounts. 116: 355–372 |
| Krishnamoorthy G, Webb SP, Nguyen T, et al. (2005) Synthesis of hydroxy and methoxy perylene quinones, their spectroscopic and computational characterization, and their antiviral activity. Photochemistry and Photobiology. 81: 924-33 |
| Li H, Webb SP, Ivanic J, et al. (2004) Determinants of the relative reduction potentials of type-1 copper sites in proteins. Journal of the American Chemical Society. 126: 8010-9 |