Simon P. Webb, Ph.D. - Publications

Affiliations: 
VeraChem 
Area:
computational chemistry, quantum chemistry, molecular modeling, computer-aided drug design
Website:
http://www.verachem.com

33 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
2023 Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379  0.611
2023 Molani F, Webb S, Cho AE. Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734. PMID 37079618 DOI: 10.1021/acs.jcim.2c01637  0.317
2023 Molani F, Webb S, Cho AE. Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734. PMID 37079618 DOI: 10.1021/acs.jcim.2c01637  0.317
2022 Schröder GC, O'Dell WB, Webb SP, Agarwal PK, Meilleur F. Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase. Chemical Science. 13: 13303-13320. PMID 36507176 DOI: 10.1039/d2sc05031e  0.557
2021 Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759  0.573
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  0.433
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  0.755
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  0.503
2005 Krishnamoorthy G, Webb SP, Nguyen T, Chowdhury PK, Halder M, Wills NJ, Carpenter S, Kraus GA, Gordon MS, Petrich JW. Synthesis of hydroxy and methoxy perylene quinones, their spectroscopic and computational characterization, and their antiviral activity. Photochemistry and Photobiology. 81: 924-33. PMID 15884972 DOI: 10.1562/2004-11-23-Ra-378R1.1  0.557
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  0.561
2004 Merrill GN, Webb SP. The application of the effective fragment potential method to molecular anion solvation: A study of ten oxyanion-water clusters, A-(H2O)1-4 Journal of Physical Chemistry A. 108: 833-839. DOI: 10.1021/jp030970j  0.448
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  0.423
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  0.773
2003 Merrill GN, Webb SP. Anion-water clusters A-(H2O)1-6, A = OH, F, SH, Cl, and Br. An effective fragment potential test case Journal of Physical Chemistry A. 107: 7852-7860. DOI: 10.1021/jp030073f  0.422
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  0.407
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  0.667
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  0.438
2002 Webb SP, Iordanov T, Hammes-Schiffer S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations Journal of Chemical Physics. 117: 4106-4118. DOI: 10.1063/1.1494980  0.791
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: 11262-72. PMID 11697969 DOI: 10.1021/Ja011384B  0.762
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: 6925-6936. DOI: 10.1063/1.1356441  0.777
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  0.457
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  0.773
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: 5214-5227. DOI: 10.1063/1.1289528  0.67
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  0.395
2000 Webb SP, Agarwal PK, Hammes-Schiffer S. Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase Journal of Physical Chemistry B. 104: 8884-8894. DOI: 10.1021/Jp001635N  0.739
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  0.659
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  0.594
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  0.602
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  0.593
1998 Webb SP, Gordon MS. Molecular Electronic Structure and Energetics of the Isomers of Ti2H6 . 120: 3846-3857. DOI: 10.1021/Ja973195S  0.662
1997 Krauss M, Webb SP. Solvation and the excited states of formamide The Journal of Chemical Physics. 107: 5771. DOI: 10.1063/1.474336  0.47
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  0.684
1995 Webb SP, Gordon MS. The Dimerization of TiH4 Journal of the American Chemical Society. 117: 7195-7201. DOI: 10.1021/Ja00132A020  0.598
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