Simon P. Webb, Ph.D. - Publications

computational chemistry, quantum chemistry, molecular modeling, computer-aided drug design

23 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
2010 Chen W, Gilson MK, Webb SP, Potter MJ. Modeling Protein-Ligand Binding by Mining Minima. Journal of Chemical Theory and Computation. 6: 3540-3557. PMID 22639555 DOI: 10.1021/ct100245n  0.04
2010 Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. The Journal of Physical Chemistry. A. 114: 6742-50. PMID 20527868 DOI: 10.1021/jp101780r  1
2007 Stockwin LH, Bumke MA, Yu SX, Webb SP, Collins JR, Hollingshead MG, Newton DL. Proteomic analysis identifies oxidative stress induction by adaphostin. Clinical Cancer Research : An Official Journal of the American Association For Cancer Research. 13: 3667-81. PMID 17575232 DOI: 10.1158/1078-0432.CCR-07-0025  0.01
2006 Webb SP. 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. DOI: 10.1007/s00214-005-0011-2  0.01
2004 Li H, Webb SP, Ivanic J, Jensen JH. Determinants of the relative reduction potentials of type-1 copper sites in proteins. Journal of the American Chemical Society. 126: 8010-9. PMID 15212551 DOI: 10.1021/ja049345y  1
2004 Webb SP, Merrill GN. The Application of the Effective Fragment Potential Method to Molecular Anion Solvation:  A Study of Ten Oxyanion−Water Clusters, A-(H2O)1-4 The Journal of Physical Chemistry A. 108: 833-839. DOI: 10.1021/jp030970j  1
2004 Pak MV, Swalina C, Webb SP, Hammes-Schiffer S. Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions Chemical Physics. 304: 227–236. DOI: 10.1016/j.chemphys.2004.06.009  1
2003 Webb SP, Merrill GN. Anion−Water Clusters A-(H2O)1-6, A = OH, F, SH, Cl, and Br. An Effective Fragment Potential Test Case The Journal of Physical Chemistry A. 107: 7852-7860. DOI: 10.1021/jp030073f  1
2003 Merrill GN, Webb SP, Bivin DB. Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1-6, M ) Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case Study Journal of Physical Chemistry A. 107: 386-396. DOI: 10.1021/jp0220128  1
2003 Aikens CM, Webb SP, Bell RL, Fletcher GD, Schmidt MW, Gordon MS. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions Theoretical Chemistry Accounts. 110: 233–253. DOI: 10.1007/s00214-003-0453-3  1
2002 Webb SP, Iordanov T, Hammes-Schiffer S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations The Journal of Chemical Physics. 117: 4106. DOI: 10.1063/1.1494980  1
2001 Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes Journal of Chemical Physics. 114: 6925. DOI: 10.1063/1.1356441  1
2001 Billeter SR, Webb SP, Agarwal PK, Iordanov T, Hammes-Schiffer S. Hydride Transfer in Liver Alcohol Dehydrogenase:  Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion Journal of the American Chemical Society. 123: 11262-11272. DOI: 10.1021/ja011384b  1
2001 Iordanov T, Billeter SR, Webb SP. Hammes-Schiffer S. Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions Chemical Physics Letters. 338: 389-397. DOI: 10.1016/S0009-2614(01)00298-6  1
2000 Webb SP, Hammes-Schiffer S. Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions Journal of Chemical Physics. 113: 5214. DOI: 10.1063/1.1289528  1
2000 Agarwal PK, Webb SP, Hammes-Schiffer S. Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase Journal of the American Chemical Society. 122: 4803-4812. DOI: 10.1021/ja994456w  1
1999 Webb SP, Gordon MS. Solvation of the Menshutkin Reaction:  A Rigorous Test of the Effective Fragment Method Journal of Physical Chemistry A. 103: 1265-1273. DOI: 10.1021/jp983781n  1
1999 Webb SP, Gordon MS. Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br) Journal of the American Chemical Society. 121: 2552-2560. DOI: 10.1021/ja983339i  1
1998 Webb SP, Gordon MS. The effect of spin-orbit coupling on the magnetic properties of H 2 Ti(μ–H) 2 TiH 2 The Journal of Chemical Physics. 109: 919-927. DOI: 10.1063/1.476633  1
1998 Webb SP, Gordon MS. Molecular Electronic Structure and Energetics of the Isomers of Ti2H6 . 120: 3846-3857. DOI: 10.1021/ja973195s  1
1997 Krauss M, Webb SP. Solvation and the excited states of formamide The Journal of Chemical Physics. 107: 5771. DOI: 10.1063/1.474336  1
1996 Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D. An effective fragment method for modeling solvent effects in quantum mechanical calculations The Journal of Chemical Physics. 105: 1968–1986. DOI: 10.1063/1.472045  1
1995 Webb SP, Gordon MS. The Dimerization of TiH4 Journal of the American Chemical Society. 117: 7195-7201. DOI: 10.1021/ja00132a020  1
Show low-probability matches.