1993-present
(updated 6 August 2004)

2004
  1. M. K. Belmonte, E. H. Cook, G. M. Anderson, J. L. R. Rubenstein, W. T. Greenough, A. Beckel-Mitchener, E. Courchesne, L. M. Boulanger, S. B. Powell, P. R. Levitt, E. K. Perry, Y. H. Jiang, T. M. DeLorey, and E. Tierney. "Autism as a disorder of neural information processing: directions for research and targets for therapy." Mol. Psych. 9:646-663 (2004).

  2. M. I. Dawson, D. L. Harris, G. Liu, P. D. Hobbs, C. W. Lange, L. Jong, N. Bruey-Sedano, S. Y. James, X.-K. Zhang, V. J. Peterson, M. Leid, L. Farhana, A. K. Rishi, and J. A. Fontana. "Antagonist Analogue of 6-[3'-(1-Adamantyl)- 4'-hydroxyphenyl]-2- naphthalenecarboxylic Acid (AHPN) Family of Apoptosis Inducers That Effectively Blocks AHPN-Induced Apoptosis but Not Cell-Cycle Arrest." J. Med. Chem. (in press). ABSTRACT

  3. D. L. Harris. "In silico predictive metabolism: A structural / electronic filter method." Curr. Opin. Drug Discov. Devel. 7:43-48 (2004). ABSTRACT

  4. D. L. Harris, J.-Y. Park, L. Gruenke, and L. Waskell. "Theoretical study of the ligand-CYP2B4 complexes: Effect of structure on binding free energy and heme spin state." Proteins: Struct. Funct. Bioinformatics 55:895-914 (2004). ABSTRACT

  5. H. Möhler, U. Rudolf, F. Cretani, J. Barr, T. M. DeLorey, J. Lameh, and M. F. Davies. "Sedatives, Anxiolytics, Amnestics: Clinical Pharmacology of Benzodiazepines." In Anesthetic Pharmacology: Physiologic Principles and Clinical Practice. A. S. Evers and M. Maze, eds. Churchill Livingstone, New York, pp. 417-434 (2004).

  6. J.-Y. Park and D. E. Woon. "Computational confirmation of the carrier for the 'XCN' interstellar ice band: OCN- charge transfer complexes." Astrophys. J. 601:L63-L64 (2004). ABSTRACT

  7. J.-Y. Park and D. E. Woon. "Theoretical Investigation Of OCN- Charge Transfer Complexes In Condensed Phase Media: Spectroscopic Properties In Amorphous Ice." J. Phys. Chem. A. 108:6589-6598 (2004). ABSTRACT

  8. D. E. Woon and J.-Y. Park. "Photoionization of benzene and small polycyclic aromatic hydrocarbons in ultraviolet-processed astrophysical ices: A computational study." Astrophys. J. 607:342-345 (2004). ABSTRACT

  9. D. E. Woon. "Photoionization in ultraviolet processing of astrophysical ice analogs at cryogenic temperatures." Adv. Space Res. 33:44-48 (2004). ABSTRACT


2003

  1. M. F. Davies, J. Y. Tsui, J. A. Flannery, X. Li, Timothy M. DeLorey, and Brian B. Hoffman. "Augmentation of the noradrenergic system in alpha-2 adrenergic receptor deficient mice: anatomical changes associated with enhanced fear memory." Brain Res. 986: 157-165 (2003). ABSTRACT

  2. P. Gharagozlou, H. Demirci, J. D. Clark, and J. Lameh. "Activity of opioid ligands in cells expressing cloned mu opioid receptors." BMC Pharmacology 3: 1 (2003). ARTICLE

  3. J.-Y. Park and D. Harris. "Construction and assessment of models of CYP2E1: Predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations." J. Med. Chem. 46: 1645-1660 (2003). ABSTRACT

  4. H. Zhang, L. Gruenke, D. Arscott, A. Shen, C. Kasper, D. L. Harris, M. Glavanovich, R. Johnson, and L. Waskell. "Determination of the rate of reduction of oxyferrous cytochrome P450 2B4 by 5-deazariboflavin adenine dinucleotide T491V cytochrome P450 reductase." Biochemistry 42: 11594-11603 (2003).ABSTRACT


2002

  1. M. Filizola and D. L. Harris. "Molecular Determinants of Recognition and Activation at GABAA/Benzodiazepine Receptors." Int. J. Quantum Chem. 88: 56-64 (2002). ABSTRACT

  2. M. Filizola and J. J. Perez. "Assessment of the Bioactive Conformation of the Vasoactive Intestinal Peptide (VIP) by Computational Methods." Int. J. Quantum Chem. 88: 201-210 (2002). ABSTRACT

  3. V. Guallar, V. Batista, W. H. Miller, and D. L. Harris. "Proton Transfer Dynamics in the Activation of Cytochrome P450eryF." J. Am. Chem. Soc. 124: 1430-1437 (2002). ABSTRACT

  4. P. Gharagozlou, H. Demirci, J. D. Clark, and J. Lameh. "Activation profiles of opioid ligands in HEK cells expressing delta opioid receptors." BMC Neuroscience 3: 19 (2002). ARTICLE

  5. D. L. Harris. "Cytochrome P450nor: A Nitric Oxide Reductase - Structure, Spectra, and Mechanism." Int. J. Quantum Chem. 88: 183-200 (2002). ABSTRACT

  6. D. L. Harris. "Oxidation and electronic state dependence of proton transfer in the enzymatic cycle of cytochrome P450eryF." J. Inorg. Biochem. 91: 568-585 (2002).ABSTRACT

  7. J. P. Wisor, T. M. DeLorey, G. E. Homanics, and D. M. Edgar. "Sleep states and sleep electroencephalographic spectral power in mice lacking the beta3 subunit of the GABAA receptor." Brain Res. 955: 221-228 (2002). ABSTRACT

  8. D. E. Woon. "Modeling Gas-Grain Chemistry with Quantum Chemical Model Calculations. 1. Heterogeneous Hydrogenation of CO and H2CO on Icy Grain Mantles." Astrophys. J. 569: 541-548 (2002). ABSTRACT

  9. D. E. Woon "Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 4. Reactions in Ices Involving HCOOH, CH2NH, HCN, HNC, NH3, and H2O." Int. J. Quantum Chem. 88: 226-235 (2002). ABSTRACT

  10. D. E. Woon "Pathways to Glycine and Other Amino Acids in Ultraviolet-Irradiated Astrophysical Ices Determined via Quantum Chemical Modeling" Astrophys. J. 571: L177-L180 (2002). ABSTRACT


2001

  1. T. M. DeLorey, R. C. Lin, B. McBrady, X. He, J. M. Cook, J. Lameh, and G. H. Loew. "Influence of Benzodiazepine Binding Site Ligands on Fear-Conditioned Contextual Memory." Eur. J. Pharmacol. 426: 45-54 (2001). ABSTRACT

  2. M. Filizola, H. O. Villar, and G. H. Loew. "Molecular Determinants of Non-Specific Recognition of delta, mu, and kappa Opioid Receptors." Bioorg. Med. Chem. 9: 69-76 (2001). ABSTRACT

  3. M. Filizola, H. O. Villar, and G. H. Loew. "Differentiation of delta, mu, and kappa Opioid Receptor Agonists Based on Pharmacophore Development and Computed Physicochemical Properties." J. Comp.-Aided Mol. Design 15: 297-307 (2001). ABSTRACT

  4. M. Filizola, S. M. Tasso, G. H. Loew, and H. O. Villar. "Global Physicochemical Properties as Activity Discriminants for the mGluR1 Subtype of Metabotropic Glutamate Receptors." J. Comput. Chem. 22: 2018-2027 (2001). ABSTRACT

  5. D. L. Harris and G. H. Loew. "Proximal Ligand Effects on Electronic Structure and Spectra of Compound I of Peroxidases." J. Porphyrins Phthalocyanines 5: 334-344 (2001). ABSTRACT

  6. D. Harris, G. Loew, and L. Waskell. "Calculation of the Electronic Structure and Spectra of Model Cytochrome P450 Compound I." J. Inorg. Biochem. 83: 309-318 (2001).

  7. D. Harris. "High-Valent Intermediates of Heme Proteins and Model Compounds" Curr. Opin. Chem. Bio. 5: 724-735 (2001). ABSTRACT

  8. P. Huang, G. H. Loew, H. Funamizu, M. Mimura, N. Ishiyama, M. Hayashida, T. Okuno, O. Shimada, A. Okuyama, S. Ikegami, J. Nakano, and K. Inoguchi. "Rational Design, Discovery, and Synthesis of a Novel Series of Potent Growth Hormone Secretagogues." J. Med. Chem. 44: 4082-4091 (2001). ABSTRACT

  9. J. Lameh, A. Keohane, D. J. Clark, and G. H. Loew. "Characterization of Novel Benzodiazepine Ligands in Spodotera frugiperda (Sf-9) Insect Cells." Neurosci. Lett. 306: 25-28 (2001). ABSTRACT

  10. D. E. Woon. "Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 2. Reactions in H2CO/HCN/HNC/H2O Ices." Icarus 149: 277-284 (2001). ABSTRACT

  11. D. E. Woon "Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 3. Reactions of HOCH2NH2 formed in H2CO/NH3/H2O Ices." J. Phys. Chem. A. 105: 9478-9481 (2001). ABSTRACT

  12. D. E. Woon and D. R. Beck. "Ab Initio Electron Affinities of AlH, SiH, GaH, and GeH, including Characterization of Bound Excited States of SiH- and GeH-." Chem. Phys. Lett. 357: 255-260 (2001). ABSTRACT


2000

  1. Y.-T. Chang and G. Loew. "Homology Modeling, Molecular Dynamics Simulations, and Analysis of CYP119, a P450 Enzyme from Extreme Acidothermophilic Archaeon Sulfolobus solfataricus." Biochemistry 39: 2484-2498 (2000). ABSTRACT

  2. M. Filizola, D. L. Harris, and G. H. Loew. "Development of a 3D Pharmacophore for Nonspecific Ligand Recognition of alpha1, alpha2, alpha3, alpha5, and alpha6 Containing GABAA/Benzodiazepine Receptors." Bioorg. Med. Chem. 8: 1799-1807 (2000). ABSTRACT

  3. M. Filizola, D. Harris, and G. H. Loew. "Benzodiazepine-Induced Hyperphagia: Development and Assessment of a 3D Pharmacophore by Computational Methods." J. Biomol. Struct. Dyn. 17: 769-778 (2000). ABSTRACT

  4. M. Filizola and G. H. Loew. "Role of Protein Environment in Horseradish Peroxidase Compound I Formation: Molecular Dynamics Simulations of Horseradish Peroxidase-HOOH Complex." J. Am. Chem. Soc. 122: 18-25 (2000). ABSTRACT

  5. M. Filizola and G. H. Loew. "Probing the Role of Protein Environment in Compound I Formation of Chloroperoxidase (CPO)." J. Am. Chem. Soc. 122: 3599-3605 (2000). ABSTRACT

  6. D. L. Harris and G. H. Loew. "Development and Assessment of a 3D Pharmacophore for Ligand Recognition of BDZR/GABAA Receptors Initiating the Anxiolytic Response." Bioorg. Med. Chem. 8: 2527-2538 (2000). ABSTRACT

  7. D. L. Harris, T. M. DeLorey, X. He, J. M. Cook, and G. H. Loew. "Determinants of Recognition of Ligands Binding to Benzodiazepine Receptor/GABAA Receptors Initiating Sedation." Eur. J. Pharmacol. 401: 271-287 (2000). ABSTRACT

  8. J. Lameh, P. Wang, D. Elgart, D. Meredith, S.L. Shafer, and G. H. Loew. "Unraveling the Identity of Benzodiazepine Binding Sites in Rat Hippocampus and Olfactory Bulb." Eur. J. Pharmacol. 400:167-176 (2000). ABSTRACT

  9. J. Lameh, P. Wang, D. Meredith, S. L. Shafer, and G. H. Loew. "Characterization of Benzodiazepine Receptors in the Cerebellum." Prog. Neuro-Psychopharmacol. & Biol. Psychiat. 24: 979-991 (2000). ABSTRACT

  10. G. H. Loew. "Structure, Spectra, and Function of Heme Sites." Int. J. Quantum Chem. 77: 54-70 (2000). ABSTRACT

  11. G. H. Loew and D. L. Harris. "Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450s." Chem. Rev. 100: 407-419 (2000). (no abstract)


1999

  1. C. D. Ball, M. Mengel, F. C. De Lucia, and D. E. Woon. "Quantum Scattering Calculations for H2S-He between 1-600 K in Comparison with Pressure Broadening, Shift, and Time Resolved Double Resonance Experiments." J. Chem. Phys. 111: 8893-8903 (1999). ABSTRACT

  2. Y.-T. Chang and G. H. Loew. "Molecular Dynamics Simulations of P450 BM3 - Examination of Substrate-Induced Conformational Change." J. Biomol. Struct. Dynamics 16: 1189-1203 (1999). ABSTRACT

  3. Y.-T. Chang and G. H. Loew. "Homology Modeling and Substrate Binding Study of Human CYP4A11 Enzyme." Proteins Struct. Funct. Genet. 34: 403-415 (1999). ABSTRACT

  4. M. Filizola, L. Laakonen, and G. H. Loew. "3D Modeling, Ligand Binding and Activation Studies of the Cloned Mouse delta, mu, and kappa Opioid Receptors." Protein Eng. 12: 927-942 (1999). ABSTRACT

  5. G. H. Loew. "Electronic Structure of Heme Sites." In Inorganic Electronic Structure and Spectroscopy, Vol. II: Applications and Case Studies. E. I. Solomon and A. B. P. Lever, eds., John Wiley & Sons, New York, pp. 451-531 (1999).

  6. G. H. Loew, Y.-T. Chang, and D. L. Harris. "Three Dimensional Aspects of Metabolism in Human P450 System." In Drug Metabolism: Databases and High-Throughput Testing During Drug Design and Development. P.W. Erhardt, ed., IUPAC, Blackwell Science, Oxford, pp. 137-144 (1999).

  7. V. A. Payne, Y.-T. Chang, and G. H. Loew. "Homology Modeling and Substrate Binding Study of Human CYP2C9 Enzyme." Proteins Struct. Funct. Genet. 37: 176-190 (1999). ABSTRACT

  8. V. A. Payne, Y.-T. Chang, and G. H. Loew. "Homology Modeling and Substrate Binding Study of Human CYP2C18 and CYP2C19 Enzymes." Proteins Struct. Funct. Genet. 37: 204-217 (1999). ABSTRACT

  9. D. E. Woon. "Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 1. Aminolysis, Hydrolysis, and Polymerization in H2CO/NH3/H2O Ices." Icarus 142: 550-556. ABSTRACT

  10. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr. "Gaussian Basis Sets for Correlated Molecular Calculations. IX. The Atoms Gallium through Krypton." J. Chem. Phys. 110: 8893-8903 (1999). ABSTRACT


1998

  1. A. Bridges, L. Gruenke, Y.-T. Chang, I. A. Vakser, G. H. Loew, and L. Waskell. "Identification of the Binding Site on Cytochrome P450 2B4 for Cytochrome b5 and Cytochrome P450 Reductase." J. Biol. Chem. 273: 17036-17049 (1998). ABSTRACT

  2. Y.-T. Chang, N. C. Veitch, and G. H. Loew. "A Theoretical Study of Benzhydroxamic Acid Binding Modes in Horseradish Peroxidase." J. Am. Chem. Soc. 120: 5168-5178 (1998). ABSTRACT

  3. D. Harris, G. Loew, and L. Waskell. "Structure and Spectra of Ferrous Dioxygen and Reduced Ferrous Dioxygen Model Cytochrome P450." J. Am. Chem. Soc. 120: 4308-4318 (1998). ABSTRACT

  4. D. L. Harris and G. H. Loew. "Theoretical Investigation of the Proton Assisted Pathway to Formation of Cytochrome P450 Compound I." J. Am. Chem. Soc. 120: 8941-8948 (1998). ABSTRACT

  5. D. E. Woon and G. H. Loew. "An ab Initio Model System Investigation of the Proposed Mechanism for Activation of Peroxidases: Cooperative Catalytic Contributions from the Ion and Microsolvent Water. J. Phys. Chem. A 102: 10380-10384 (1998). ABSTRACT

  6. D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr. "Benchmark Calculations with Correlated Molecular Wave Functions. XI. The Weakly Bound Complexes Ar-H2 and Ar-HCl." J. Chem. Phys. 109: 2233-2241 (1998). ABSTRACT


1997

  1. Y.-T. Chang, O. B. Stiffelman, I. A. Vakser, G. H. Loew, A. Bridges, and L. Waskell. "Construction of a 3D Model of Cytochrome P450 2B4." Protein Eng. 10: 119-129 (1997). ABSTRACT

  2. D. Harris, G. H. Loew, and A. Komornicki. "Structure and Relative Spin-State Energies of [Fe(H2O)6]3+: A Comparison of UHF, Moller-Plesset, Nonlocal DFT, and Semiempirical INDO/S Calculations." J. Phys. Chem. A 101: 3959-3965 (1997). ABSTRACT

  3. E. Herbst and D. E. Woon. "The Rate of the Reaction between C2H and C2H2 at Interstellar Temperatures." Astrophys. J. 489: 109-112 (1997). ABSTRACT

  4. P. Huang, S. Kim, and G. H. Loew. "Development of a Common 3D Pharmacophore for delta-Opioid Recognition from Peptides and Non-Peptides Using a Novel Computer Program." J. Comp.-Aided Mol. Design 11: 21-28 (1997). ABSTRACT

  5. G. Loew and M. Dupuis. "Characterization of a Resting State Model of Peroxidases by ab Initio Methods: Optimized Geometries, Electronic Structures, and Relative Energies of the Sextet, Quartet, and Doublet Spin States." J. Am. Chem. Soc. 119: 9848-9851 (1997). ABSTRACT

  6. G. H. Loew, D. L. Harris, and M. Dupuis. "Calculations of the Structure and Spectra of the Putative Transient Peroxide Intermediates of Peroxidases." J. Mol. Struct. (THEOCHEM) 398-399: 497-505 (1997). ABSTRACT

  7. D. E. Woon and E. Herbst. "The Rate of the Reaction between CN and C2H2 at Interstellar Temperatures." Astrophys. J. 477: 204-208 (1997). ABSTRACT

  8. D. E. Woon. "A Correlated ab initio Study of the A 2PI <- X 2SIGMA+ Transition in MgCCH." Chem. Phys. Lett. 274: 299-305 (1997). ABSTRACT


1996

  1. I. Alkorta and G. H. Loew. "A 3D Model of the delta-opioid Receptor and Ligand-Receptor Complexes." Protein Eng. 9: 573-583 (1996).

  2. Y.-T. Chang and G. H. Loew. "Construction and Evaluation of a Three Dimensional Structure of Cytochrome P450choP Enzyme (CYP105C1)." Protein Eng. 9: 755-766 (1996).

  3. Y.-T. Chang and G. H. Loew. "Computer Modeling of 3D Structures of Cytochrome P450s." Biochimie 78: 771-779 (1996).

  4. T. M. Chao, J. Perez, and G. H. Loew. "Characterization of the Bioactive Form of Linear Peptide Antagonists at the delta-opioid Receptor." Biopolymers 38: 759-768 (1996).

  5. S. Chen, H. A. Chen, M. F. Davies, and G. H. Loew. "Putative Benzodiazepine Partial Agonists Demonstrate Receptor Heterogeneity." Pharmacol. Biochem. Behav. 53: 87-97 (1996).'

  6. S. Chen, P. A. Maguire, F. M. Davies, M. F. Beatty, and G. H. Loew. "Evidence for mu-opioid Receptor Involvement in Fentanyl-Mediated Respiratory Depression." Eur. J. Pharmacol. 312: 241-244, (1996).

  7. S. Chen, L. Rodrigues, M. F. Davies, and G. H. Loew. "The Hyperphagic Effect of 3a-Hydroxylated Pregnane Steroids in Male Rats." Pharmacol. Biochem. Behav. 53: 777-782 (1996).'

  8. D. L. Harris and G. H. Loew. "Investigation of the Proton-Assisted Pathway to Formation of the Catalytically Active, Ferryl Species of P450s by Molecular Dynamics Studies of P450eryF." J. Am. Chem. Soc. 118: 6377-6387 (1996).

  9. D. L. Harris and G. H. Loew. "Identification of Putative Peroxide Intermediates of Peroxidases by Electronic Structure and Spectra Calculations." J. Am. Chem. Soc. 118: 10588-10594 (1996).

  10. D. Harris and G. H. Loew. "Comparative Study of Free Energies of Solvation of Phenylimidazole Inhibitors of Cytochrome P450cam by Free Energy Simulation, AMSOL, and Poisson Boltzmann Methods." J. Comput. Chem. 17: 273-288 (1996).

  11. E. Herbst and D. E. Woon. "Why HOC+ is detectable in interstellar clouds: The rate of the reaction between HOC+ and H2." Astrophys. J. 463: L113-L115; erratum: 471: L73 (1996).

  12. G. H. Loew, A. Agarwal, P. Huang, M. Beatty, P. Maguire, and I. Alkorta. "Probing delta-opioid Receptors with Activation Selective Ligands." Chem. Design Auto. News 11: 1,28-39, (1996).

  13. G. Loew and M. Dupuis. "Structure of a Model Transient Peroxide Intermediate of Peroxidases by ab Initio Methods." J. Am. Chem. Soc. 118: 10584-10587 (1996).

  14. P. Maguire and G. H. Loew. "Thermodynamics of Ligand Binding to the Cloned delta-opioid Receptor." Eur. J. Pharmacol. 318: 505-509 (1996).

  15. D. E. Woon and E. Herbst. "On the stability of interstellar carbon clusters: The rate of the reaction between C3 and O." Astrophys. J. 465: 795-799 (1996).

  16. D. E. Woon. "An ab initio benchmark study of the H+CO->HCO reaction." J. Chem. Phys. 105: 9921-9926 (1996).

  17. D. E. Woon. "Ab initio characterization of MgCCH, MgCCH+, and MgC2 and pathways to their formation in the interstellar medium." Astrophys. J. 456: 602-610 (1996).

  18. D. E. Woon. "A correlated ab initio study of the X 2A 1 and A 2E states of MgCH3." J. Chem. Phys. 104: 9495-9498 (1996).

  19. D. E. Woon, T. H. Dunning, Jr., and K. A. Peterson. "An ab initio investigation of the N2-HF complex: Accurate structure and energetics." J. Chem. Phys. 104: 5883-5891 (1996).

  20. D. Zhao, D. J. Gilfoyle, A. T. Smith, and G. H. Loew. "Refinement of 3D Models of Horseradish Peroxidase Isoenzyme C: Predictions of 2D NMR Assignments and Substrate Binding Sites." Proteins Struct. Funct. Genet. 26: 204-216 (1996).


1995

  1. A. Agarwal, M. F. Beatty, P. Maguire, and G. H. Loew. "Molecular Determinants of Recognition at the delta-opioid Receptor." Analgesia 1: 2470-2516 (1995).

  2. S. Chen, M. F. Davies, and G. H. Loew. "Food Palatability and Hunger Modulated Effects of CGS9896 and CGS8216 on Food Intake." Pharmacol. Biochem. Behav. 51: 499-503 (1995).

  3. P. Du and G. H. Loew. "Theoretical Study of Model Compound I Complexes of Horseradish Peroxidase and Catalase." Biophys. J. 68: 69-80 (1995).

  4. D. Harris, Y.-T. Chang, and G. H. Loew. "Molecular Dynamic Simulations of Phenylimidazole-Inhibitor Complexes of Cytochrome P450cam." In Modelling of Biomolecular Structures and Mechanisms. A. Pullman, et al., eds., Kluwer Academic Publishers, pp. 189-202 (1995).

  5. D. Harris and G. H. Loew. "Prediction of Regiospecific Hydroxylations of Camphor Analogs by Cytochrome P450cam." J. Am. Chem. Soc. 117: 2738-2746 (1995).

  6. P. Huang, E. Bertaccini, and G. H. Loew. "Molecular Dynamics Simulation of Anesthetic-Phospholipid Bilayer Interactions." J. Biomol. Struct. Dyn. 12: 725-754 (1995).

  7. P. Huang and G. H. Loew. "Interaction of an Amphiphilic Peptide with a Phospholipid Bilayer Surface by Molecular Dynamics Simulation Study." J. Biomol. Struct. Dyn. 12: 937-956 (1995).

  8. G. H. Loew, P. Du, and A. T. Smith. "Homology Modeling of Horseradish Peroxidase Coupled to Two-Dimensional NMR Spectral Assignments.: Biochem. Soc. Trans. 23: 250-256 (1995).

  9. P. A. Maguire, J. I. Mechanick, M. F. Davies, D. M. Ellis, D. B. Meredith, and G. H. Loew. "Resolving Receptor Heterogeneity Using Fourier-Derived Affinity Spectrum Analysis and LIGAND: Benzodiazepine Receptors in the Rat Spinal Cord." J . Pharmacol. Exp. Ther. 273: 842-849 (1995).

  10. P. A. Maguire, M. F. Davies, and G. H. Loew. "Binding of 1,4 Benzodiazepines to a Novel [3H]Ro15-4513 Binding Site in the Rat Spinal Cord." Eur. J. Pharmacol. 280: 167-173 (1995).

  11. L. T. Schove, S. Chen, M. Beatty, P. A. Maguire, M. F. Davies, and G. H. Loew. "A Behaviorally Selective Class of Thiophene-Containing Benzodiazepine Receptor Ligands." Bioorg. Med. Chem. 3: 1547-1561 (1995).

  12. A. T. Smith, P. Du, and G. H. Loew. "Homology Modeling of Horseradish Peroxidase." In Nuclear Magnetic Resonance of Paramagnetic Molecules. G. N. La Mar, ed., Kluwer Academic, Dordrecht, pp. 75-93 (1995).

  13. D. E. Woon. "A Correlated Ab Initio Study of Linear Carbon-Chain Radicals CnH (n=2-7)." Chem. Phys. Lett. 244: 45-52 (1995).

  14. D. E. Woon and T. H. Dunning, Jr. "Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-Valence Sets for Boron through Neon." J. Chem. Phys. 103: 4572-4585 (1995).

  15. D. E. Woon and T. H. Dunning, Jr. "The Pronounced Effect of Microsolvation on Diatomic Alkali Halides: Ab Initio Modeling of MX(H2O)n for M={Li,Na}, X={F,Cl}, and n=1-3." J. Am. Chem. Soc. 117: 1090-1097 (1995).


1994

  1. M. F. Davies, E. S. Onaivi, S. Chen, P. A. Maguire, N. F. Tsai, and G. H. Loew. "Evidence for Central Benzodiazepine Receptor Heterogeneity from Behavior Tests." Pharmacol. Biochem. Behav. 49: 47-56 (1994).

  2. J. Fruetel, Y.-T. Chang, J. Collins, G. H. Loew, and P. R. Ortiz de Montellano. "Thioanisole Sulfoxidation by Cytochrome P450cam (CYP101): Experimental and Calculated Absolute Stereochemistries." J. Am. Chem. Soc. 116: 11643-11648 (1994).

  3. D. Harris and G. H. Loew. "A Role of Thr 252 in Compound I Formation of P450cam." J. Am. Chem. Soc. 116: 11671-11674 (1994).

  4. P. Huang, J. J. Perez, and G. H. Loew. "Molecular Dynamics Simulations of Phospholipid Bilayers." J. Biomol. Struct. Dyn. 11: 927-956 (1994).

  5. F. Johnson, G. H. Loew, and P. Du. "Homology Models of Two Isozymes of Manganese Peroxidase: Prediction of a Mn(II) Binding Site." Proteins Struct. Funct. Genet. 20: 312-319 (1994).

  6. L. T. Schove, J. J. Perez, and G. H. Loew. "Molecular Determinants of Recognition and Activation at the Cerebellar Benzodiazepine Receptor Site." Bioorg. Med. Chem. 2: 1029-1049 (1994).

  7. L. T. Schove, J. J. Perez, P. A. Maguire, and G. H. Loew. "Comparisons of a New Class of Pyrrole Containing Benzodiazepine Ligands to the Pyrazoloquinolinones CGS9896, 9895 & 8216." Med. Chem. Res. 4: 307-314 (1994).


1993

  1. Y.-T. Chang, G. H. Loew, A. E. Rettie, T. A. Baillie, P. R. Shoffels, and P. R. Ortiz de Montellano. "Binding of Flexible Ligands to Proteins: Valproic Acid and Its Interaction with P450cam." Int. J. Quantum Chem., Quantum Biol. Symp. 20: 161-180 (1993).

  2. Y.-T. Chang and G. H. Loew. "The Reaction of Atomic Oxygen with Methanethiol. A Theoretical Study of the Structure and Potential Energy Surface." Chem. Phys. Lett. 205: 543-549 (1993).

  3. C. Chew, H. Villar, and G. H. Loew. "Characterization of the Bioactive Form and Molecular Determinants of Recognition of Cyclic Enkephalin Peptides at the delta-opioid Receptor." Biopolymers 33: 647-657 (1993).

  4. M. F. Davies, P. Maguire, and G. H. Loew. "Zinc Selectively Inhibits Flux Through Benzodiazepine-Insensitive gamma-Aminobutyric Acid Chloride Channels in Cortical and Cerebellar Microsacs." Mol. Pharmacol. 44: 876-881 (1993).

  5. P. Du and G. H. Loew. "Molecular Dynamics Simulation of Lignin Peroxidase Complexes for the Prediction of Substrate Binding Sites." In Plant Peroxidases: Biochemistry and Physiology. K. G. Welinder et al., eds., Univ. of Geneva, pp. 27-30 (1993).

  6. P. Du, F. Salama, and G. H. Loew. "Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives." Chem. Phys. 173: 421-437 (1993).

  7. D. Harris and G. H. Loew. "Mechanistic Origin of the Correlation between Spin State and Spectra of Model Cytochrome P450 Ferric Heme Proteins." J. Am. Chem. Soc. 115: 5799-5802 (1993).

  8. D. Harris and G. H. Loew. "Determinants of the Spin State of the Resting State of Cytochrome P450cam." J. Am. Chem. Soc. 115: 8775-8779 (1993).

  9. F. Johnson, G. H. Loew, and P. Du. "Prediction of MN(II) Binding Site of Manganese Peroxidase from Homology Modeling." In Plant Peroxidases: Biochemistry and Physiology. K. G. Welinder et al., eds., Univ. of Geneva, 31-34 (1993).

  10. G. H. Loew and Y.-T. Chang. "Theoretical Studies of the Oxidation of N- and S-Containing Compounds by Cytochrome P450." Int. J. Quantum Chem., Quantum Biol. Symp. 27: 815-826 (1993).

  11. G. H. Loew, H. O. Villar, and I. Alkorta. "Review: Strategies for Indirect Computer-Aided Drug Design." Pharmacol. Res. 10: 475-486 (1993).

  12. G. H. Loew, H. O. Villar, P. A. Maguire, and M. F. Davies. "Medication Development: Drug Discovery, Databases, and Computer-Aided Drug Design." In National Institute on Drug Abuse, NIDA Research Monograph 134. R. Rapaka and R. Hawks, eds., pp. 165-177 (1993).

  13. P. Maguire, J. Perez, N. F. Tsai, L. Rodriguez, M. F. Beatty, H. Villar, J. Kamal, C. Upton, A. F. Casy, and G. H. Loew. "Molecular Mechanism of delta-Selectivity of Indole Analogs of Nonpeptide Opioids." Mol. Pharmacol. 44: 1246-1251 (1993).

  14. J. Perez, H. Villar, E. Uyeno, L. Toll, C. Olsen, W. Polgar, and G. H. Loew. "Molecular Determinants of recognition and Activation at the mu-Opioid Receptor by Met-Enkephalin Like Peptides." Int. J. Quantum Chem., Quantum Biol. Symp. 20: 147-160 (1993).