Gilda H. Loew

Q: What Schools Are Affiliated With Gilda H. Loew

Gilda H. Loew is affiliated with the following schools: University of California, Berkeley, California Institute of Technology, Rockefeller University, Stanford University, University of California, San Francisco, Columbia University, New York University, Pomona College

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Gilda H. Loew

Chemistry

#3120

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#4111

Historical Rank

#823

USA Rank

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Chemistry

Gilda H. Loew's Degrees

PhD Chemistry California Institute of Technology
Masters Chemistry Stanford University
Bachelors Chemistry University of California, Berkeley

Why Is Gilda H. Loew Influential?

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According to Wikipedia, Gilda H. Loew was an American chemist known for applying computational chemistry to biology. She was elected a Fellow of the American Physical Society in 1975. Career A native of Brooklyn, New York, Loew attended Erasmus Hall High School and then went on to earn a bachelor's degree from New York University and a master's from Columbia, both in chemistry, before going on to doctoral work at UC Berkeley, where she earned a PhD in chemical physics. In the 1950s and 1960s, she held a number of research positions, at the Lawrence Radiation Laboratory, the Lockheed Missiles and Space Company and the Hansen Laboratories, Stanford University. According to Harel Weinstein and Hugo O. Villar, she became "a pioneer in the application of computational chemistry to problems in the biological sciences". After several years as an associate professor of physics at Pomona College, Loew was appointed as an adjunct professor in the department of genetics at Stanford in 1969, holding this position until 1979, when she established the Molecular Research Institute in Palo Alto, which she led for two decades. She was also an adjunct professor at Rockefeller University between 1978 and 1990.

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Gilda H. Loew's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene (1980) (855)
Identification of the Binding Site on Cytochrome P450 2B4 for Cytochrome b 5 and Cytochrome P450 Reductase* (1998) (275)
Role of the heme active site and protein environment in structure, spectra, and function of the cytochrome p450s. (2000) (180)
THEORETICAL INVESTIGATION OF THE PROTON ASSISTED PATHWAY TO FORMATION OF CYTOCHROME P450 COMPOUND I (1998) (129)
Structure/activity studies of flavonoids as inhibitors of cyclic AMP phosphodiesterase and relationship to quantum chemical indices. (1979) (112)
Pharmacological profiles of fentanyl analogs at μ, δ and κ opiate receptors (1992) (111)
Quantum chemical studies of a model for peptide bond formation: formation of formamide and water from ammonia and formic acid (1982) (87)
Calculated and experimental absolute stereochemistry of the styrene and .beta.-methylstyrene epoxides formed by cytochrome P 450cam (1992) (81)
Atom based parametrization for a conformationally dependent hydrophobic index (1991) (74)
Energy conformation study of Met-enkephalin and its D-Ala2 analogue and their resemblance to rigid opiates. (1978) (69)
Structure and Spectra of Ferrous Dioxygen and Reduced Ferrous Dioxygen Model Cytochrome P450 (1998) (69)
A theoretical investigation of the magnetic and ground-state properties of model oxyhemoglobin complexes (1980) (64)
Molecular models for recognition and activation at the benzodiazepine receptor: a review. (1991) (64)
The hyperphagic effect of 3α-hydroxylated pregnane steroids in male rats (1996) (63)
Molecular dynamics simulations of phospholipid bilayers. (1994) (62)
Electronic spectra and structure of bis(ethylene-1,2-dithiolato)nickel and bis-(propene-3-thione-1-thiolato)nickel (1982) (61)
Construction of a 3D model of cytochrome P450 2B4. (1997) (60)
Homology modeling and substrate binding study of human CYP2C9 enzyme (1999) (59)
Molecular determinants of benzodiazepine receptor affinities and anticonvulsant activities. (1989) (56)
Role of Protein Environment in Horseradish Peroxidase Compound I Formation: Molecular Dynamics Simulations of Horseradish Peroxidase−HOOH Complex (2000) (56)
Semiempirical calculations of model oxyheme: Variation of calculated electromagnetic properties with electronic configuration and oxygen geometry. (1977) (55)
Comparison of behavioral and central BDZ binding profile in three rat lines (1992) (54)
Cytochrome P450 mediated aromatic oxidation: a theoretical study (1985) (53)
Strategies for Indirect Computer-Aided Drug Design (1993) (53)
Theoretical structure-activity studies of benzodiazepine analogues. Requirements for receptor affinity and activity. (1984) (53)
Structures and spectra of the isomers HNCO, HOCN, HONC, and HCNO from ab initio quantum mechanical calculations (1977) (51)
Theoretical investigations of the anaerobic reduction of halogenated alkanes by cytochrome P 450. 1. Structures, inversion barriers, and heats of formation of halomethyl radicals (1987) (50)
Identification of putative peroxide intermediates of peroxidases by electronic structure and spectra calculations (1996) (50)
Evidence for central benzodiazepine receptor heterogeneity from behavior tests (1994) (49)
Theoretical investigation of the anaerobic reduction of halogenated alkanes by cytochrome P-450. 2. Vertical electron affinities of chlorofluoromethanes as a measure of their activity (1988) (49)
Interaction of an amphiphilic peptide with a phospholipid bilayer surface by molecular dynamics simulation study. (1995) (48)
THEORETICAL AND EXPERIMENTAL ANALYSIS OF THE ABSOLUTE STEREOCHEMISTRY OF CIS-BETA -METHYLSTYRENE EPOXIDATION BY CYTOCHROME P450CAM (1991) (48)
Determinants of the spin state of the resting state of cytochrome P450cam (1993) (48)
Origins of the specificity in the intercalation of ethidium into nucleic acids. A theoretical analysis. (1978) (47)
Thioanisole Sulfoxidation by Cytochrome P450cam (CYP101): Experimental and Calculated Absolute Stereochemistries (1994) (46)
Theoretical study of the product specificity in the hydroxylation of camphor, norcamphor, 5,5-difluorocamphor, and pericyclocamphanone by cytochrome P-450cam. (1988) (44)
Effect of structural modifications in the C7-C11 region of the retinoid skeleton on biological activity in a series of aromatic retinoids. (1989) (44)
Valproic acid metabolism by cytochrome P450 : a theoretical study of stereoelectronic modulators of product distribution (1991) (44)
Prediction of Regiospecific Hydroxylation of Camphor Analogs by Cytochrome P450cam (1995) (44)
The rotational spectra of HOCO/plus/, HOCN, HN3, and HNCO from quantum mechanical calculations (1982) (43)
Quantum chemical studies of morphine-like opiate narcotics. Effect of N-substituent variations. (1975) (43)
Active site models of horseradish peroxidase compound I and a cytochrome P-450 analogue: electronic structure and electric field gradients. (1977) (43)
Pharmacological profiles of fentanyl analogs at mu, delta and kappa opiate receptors. (1992) (42)
Quantum chemical studies of a model for peptide bond formation. 2. Role of amine catalyst in formation of formamide and water from ammonia and formic acid (1983) (39)
Structure and Relative Spin-State Energetics of [Fe(H2O)6]3+: A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations (1997) (38)
Reaction Mechanisms of Formaldehyde with Endocyclic Imino Groups of Nucleic Acid Bases (1994) (36)
Calculation of the electronic structure and spectra of model cytochrome P450 compound I. (2001) (36)
Structure of a Model Transient Peroxide Intermediate of Peroxidases by ab Initio Methods (1996) (36)
Molecular determinants of mu receptor recognition for the fentanyl class of compounds. (1992) (35)
Quantum chemical studies of polycyclic aromatic hydrocarbons and their metabolites: correlations to carcinogenicity. (1979) (35)
Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives (1993) (35)
Investigation of the proton-assisted pathway to formation of the catalytically active, ferryl species of P450s by molecular dynamics studies of P450eryF. (1996) (35)
3D modeling, ligand binding and activation studies of the cloned mouse δ, μ and κ opioid receptors (1999) (34)
QUANTUM-CHEMICAL STUDIES OF MODEL CYTOCHROME P450 HYDROCARBON OXIDATION MECHANISMS. 1. A MINDO/3 STUDY OF HYDROXYLATION AND EPOXIDATION PATHWAYS FOR METHANE AND ETHYLENE (1980) (34)
Molecular dynamics simulation of anesthetic-phospholipid bilayer interactions. (1995) (33)
Computer-assisted mechanistic structure-activity studies: application to diverse classes of chemical carcinogens. (1985) (32)
A 3D model of the δ opioid receptor and ligand-receptor complexes (1996) (32)
The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations (1982) (31)
Electronic spectra of model oxy, carboxy P450, and carboxy heme complexes (1980) (31)
Evidence for mu1-opioid receptor involvement in fentanyl-mediated respiratory depression. (1996) (31)
Quantum mechanical studies of the photodissociation of carbonylheme complexes (1982) (30)
Ab initio SCF studies of interactions of lithium(+), sodium(+), beryllium(2+), and magnesium(2+) ions with dihydrogen phosphate(-) ion: model for cation binding to nucleic acids (1982) (30)
Metabolic activation and toxicity of acetaminophen and related analogs. A theoretical study. (1985) (29)
Characterization of low-energy conformational domains for Met-enkephalin (1992) (29)
Homology modeling of a heme protein, lignin peroxidase, from the crystal structure of cytochrome c peroxidase. (1992) (29)
Development of a common 3D pharmacophore for δ-opioid recognition from peptides and non-peptides using a novel computer program (1997) (28)
Calculated spin densities and quadrupole splitting for model horseradish peroxidase compound I: evidence for iron(IV) porphyrin (S = 1) .pi. cation radical electronic structure (1980) (28)
Homology modeling, molecular dynamics simulations, and analysis of CYP119, a P450 enzyme from extreme acidothermophilic archaeon Sulfolobus solfataricus. (2000) (27)
Magnesium porphyrin radical cations: a theoretical study of substituent effects on the ground state (1992) (27)
Letter: Electronic structure and electric field gradients in oxyhemoglobin and -cytochrome P-450 model compounds. (1975) (27)
Theoretical study of model compound I complexes of horseradish peroxidase and catalase. (1995) (27)
Molecular determinants of non-specific recognition of δ, μ, and κ opioid receptors (2001) (26)
Molecular dynamics simulations of P450 BM3--examination of substrate-induced conformational change. (1999) (25)
Interaction of metal ions and nucleotides: possible mechanisms for the adsorption of nucleotides on homoionic bentonite clays (1982) (25)
Computer modeling of 3D structures of cytochrome P450s. (1996) (25)
Influence of benzodiazepine binding site ligands on fear-conditioned contextual memory. (2001) (25)
THEORETICAL STUDY OF THE ELECTROMAGNETIC PROPERTIES OF BIS(FULVALENE)DIIRON IN ITS THREE OXIDATION STATES (1976) (25)
Interaction of metal ions and amino acids - Possible mechanisms for the adsorption of amino acids on homoionic smectite clays (1983) (24)
Calculated optical spectrum of model oxyheme complex (1980) (24)
A role for Thr 252 in cytochrome P450cam oxygen activation. (1994) (24)
Quantum chemical studies of a model for peptide bond formation. 3. Role of magnesium cation in formation of amide and water from ammonia and glycine. (1984) (23)
Quantum chemical studies of N-substituent variation in the oxymorphone series of opiate narcotics. (1978) (23)
Mechanistic origin of the correlation between spin state and spectra of model cytochrome P450 ferric heme proteins (1993) (23)
Conformation of hydrogen cyanide dimer and its role in chemical evolution. (1971) (22)
HNO+ and NOH+ Potential energy surfaces for the lowest two electronic states. including the barrier to isomerization (1978) (22)
The hyperphagic effect of 3 alpha-hydroxylated pregnane steroids in male rats. (1996) (22)
Magnetic circular dichroism. 65. Sign variation in the magnetic circular dichroism spectra of free-base porphyrins having a single .pi.-acceptor pyrrole ring substituent. Structure implications (1984) (21)
A theoretical study of the electromagnetic properties of ferrocene and the ferrocenium ion (1976) (21)
Opioid agonists binding and responses in SH-SY5Y cells. (1992) (21)
Rational design, discovery, and synthesis of a novel series of potent growth hormone secretagogues. (2001) (20)
Quantum chemical studies of the metabolism of the inhalation anesthetics methoxyflurane, enflurane, and isoflurane. (1974) (20)
Intramolecular hydrogen bonding and conformational studies of bridged thebaine and oripavine opiate narcotic agonists and antagonists. (1979) (20)
Proximal ligand effects on electronic structure and spectra of compound I of peroxidases (2001) (20)
Theoretical studies of high-, intermediate-, and low-spin model heme complexes (1989) (20)
Quantum chemical studies of methylbenz[a]anthracenes: metabolism and correlations with carcinogenicity. (1980) (20)
Oxidation of carbon tetrachloride, bromotrichloromethane, and carbon tetrabromide by rat liver microsomes to electrophilic halogens. (1982) (20)
Putative benzodiazepine partial agonists demonstrate receptor heterogeneity (1996) (19)
Theoretical studies of cytochrome P-450. Characterization of stable and transient active states, reaction mechanisms and substrate-enzyme interactions. (1986) (19)
Molecular determinants of recognition and activation at the cerebellar benzodiazepine receptor site. (1994) (18)
SEMIEMPIRICAL CALCULATIONS OF MODEL OXYHEME- VARIATION OF CALCULATED ELECTROMAGNETIC PROPERTIES WITH ELECTRONIC CONFIGURATION AND OXYGEN GEOMETRY (1977) (18)
Quantum chemical study of HCN dimer and its role in chemical evolution (1971) (18)
Candidate interstellar molecules formed from ion-molecule reactions of NO (1978) (18)
Electronic spectrum of model cytochrome P450 complex with postulated carbene metabolite of halothane (1980) (18)
Quantum Chemical Studies of Morphine-Like Opiate Narcotics: Effect of Polar Group Variations (1974) (18)
Quantum chemical studies of model cytochrome P450 oxidations of amines. 1. MNDO pathways for alkylamine reactions with singlet and triplet oxygen (1985) (18)
A molecular orbital and chemical study of aminoacetonitrile: a possible prebiotic peptide precursor. (1972) (18)
Electronic structure of nitrosyl ferrous heme complexes (1989) (18)
Quantum chemical studies of methadone. (1976) (18)
Differentiation of δ, μ, and κ opioid receptor agonists based on pharmacophore development and computed physicochemical properties (2001) (17)
STRUCTURE, SPECTRA, AND FUNCTION OF MODEL CYTOCHROME P450 (1981) (17)
Quantum chemical studies of meperidine and prodine. (1975) (17)
Theoretical study of the flexibility and solution conformation of the cyclic opioid peptides [D-Pen2,D-Pen5]enkephalin and [D-Pen2,L-Pen5]enkephalin. (1991) (17)
The electronic structure of peracids. Functional models for cytochrome p-450 (1977) (17)
3D modeling, ligand binding and activation studies of the cloned mouse delta, mu; and kappa opioid receptors. (1999) (16)
A quantum chemical study of HCN, HNC and CN− (1971) (16)
Molecular dynamics simulations of the resting and hydrogen peroxide-bound states of cytochrome c peroxidase. (1992) (16)
Semiempirical calculations of model deoxyheme. Variation of calculated electromagnetic properties with electronic configuration and distance of iron from the plane. (1978) (16)
Theoretical investigation of the role of clay edges in prebiotic peptide bond formation (1988) (16)
The use of computer analysis in describing multiple opiate receptors (1984) (16)
Applications of molecular orbital theory to the interpretation of mass spectra. Prediction of primary fragmentation sites in organic molecules (1973) (16)
Food palatability and hunger modulated effects of CGS 9896 and CGS 8216 on food intake (1995) (16)
Theoretical study on the electronic spectra of model compound II complexes of peroxidases (1991) (16)
Calculated properties of the active site complex of oxidized rubredoxins (1974) (16)
Zinc selectively inhibits flux through benzodiazepine-insensitive gamma-aminobutyric acid chloride channels in cortical and cerebellar microsacs. (1993) (15)
Homology modeling and substrate binding study of human CYP4A11 enzyme. (1999) (15)
The barrier to linearity in the HNCO molecule (1978) (15)
A MOLECULAR ORBITAL STUDY OF MODEL CYTOCHROME P450 OXIDATION OF TETRACHLOROMETHANE AND TRICHLOROMETHANE (1983) (14)
Metabolism and relative carcinogenic potency of chloroethanes: a quantum chemical structure-activity study. (1984) (14)
Mechanistic studies of arene oxide and diol epoxide rearrangement and hydrolysis reactions (1979) (14)
Development and assessment of a 3D pharmacophore for ligand recognition of BDZR/GABAA receptors initiating the anxiolytic response. (2000) (14)
Conformational study of met-enkephalin in its zwitterionic form (1992) (14)
Role of axial ligand in the electronic structure of model compound I complexes (1992) (14)
Development of a conformational search strategy for flexible ligands: A study of the potent μ-selective opioid analgesic fentanyl (1991) (14)
Construction and evaluation of a three-dimensional structure of cytochrome P450choP enzyme (CYP105C1). (1996) (14)
Analgesics. 1. Synthesis and analgesic properties of N-sec-alkyl- and N-tert-alkylnormorphines. (1978) (13)
Thermodynamic analysis of binding to the cerebellar type I benzodiazepine receptor. (1992) (13)
Quantum chemical studies of anaerobic reductive metabolism of halothane by cytochrome P-450. (1980) (13)
Theoretical Studies of Cytochrome P-450 (1986) (13)
An ab Initio Model System Investigation of the Proposed Mechanism for Activation of Peroxidases: Cooperative Catalytic Contributions from the Ion and Microsolvent Water (1998) (13)
Probing the Role of Protein Environment in Compound I Formation of Chloroperoxidase (CPO) (2000) (13)
Evidence for more than two central benzodiazepine receptors in rat spinal cord. (1992) (12)
Energy-conformation studies of HCN, HNC and CN−: A comparison of results from EH-SCC and SCF molecular orbital calculations (1971) (12)
Molecular mechanism of delta-selectivity of indole analogs of nonpeptide opioids. (1993) (12)
Quantum chemical studies of the metabolism of a series of chlorinated ethane anesthetics. (1973) (12)
Quantum chemical studies of model cytochrome P450 hydrocarbon oxidation mechanisms II. Mechanisms and relative kinetics of oxene reactions with alkenes (1982) (12)
Unraveling the identity of benzodiazepine binding sites in rat hipppocampus and olfactory bulb. (2000) (11)
Hydrogen abstractions from methyl groups by atomic oxygen. Kinetic isotope effects calculated from MNDO/UHF results and an assessment of their applicability to monooxygenase-dependent hydroxylations (1983) (11)
Base-pairing properties of O-methylated bases of nucleic acids. Energetic and steric considerations. (1985) (11)
Molecular orbital calculations of the catalytic effect of lysozyme. I. Glu 35 as general acid catalyst. (1972) (11)
Characterization of the bioactive form of linear peptide antagonists at the δ‐opioid receptor (1996) (11)
Theoretical investigation of the role of clay edges in prebiotic peptide bond formation. I. Structures of acetic acid, glycine, H2SO4, H3PO4, Si(OH)4, and Al(OH) 4− (1984) (11)
The electronic structure of chromyl chloride: a functional model for cytochrome P-450. (1977) (11)
Thermodynamics of ligand binding to the cloned δ-opioid receptor (1996) (10)
Molecular orbital calculations of the active site complex of two iron ferredoxins (1971) (10)
Structure, spectra, and function of heme sites (2000) (10)
Determinants of recognition of ligands binding to benzodiazepine receptor/GABA(A) receptors initiating sedation. (2000) (10)
Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods (1996) (10)
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 (1997) (10)
Metabolism and relative carcinogenic potency of chloroethylenes: a quantum chemical structure-activity study. (1983) (10)
Energy-conformation studies of hydrogen cyanide tetramer: A prebiotic precursor (1972) (10)
Conformational studies of a family of related antimalarial phenanthrene amino alcohols. (1977) (9)
Calculated properties of the active site complex of oxidized rubredoxins (1974) (9)
Theoretical investigations of terminal alkenes as putative suicide substrates of cytochrome P-450 (1990) (9)
Electronic structure, geometry, and energetics of carbanion and carbocation of [1.1]ferrocenophane: An INDO study (1984) (9)
Molecular orbital studies of the conformation of peroxyacetic acid (1975) (9)
An INDO study of [1.1]ferrocenophane as a catalyst for hydrogen liberation from aqueous acidic media (1984) (9)
Binding of flexible ligands to proteins: Valproic acid and its interaction with cytochrome P450cam (1993) (9)
Calculated triplet state energies of carbonylheme complexes: relevance to photodissociation and postulated paramagnetic component (1982) (9)
Nonlinear magnetic behavior of five high-spin ferric heme compounds (1972) (9)
A molecular model for an anionic opiate mu-receptor: affinity and activation of morphine conformers. (1991) (9)
Molecular orbital calculations of the active site complex of two iron ferredoxins (1972) (8)
Calculated properties of the active site of oxidized rubredoxins (1974) (8)
Homology models of two isozymes of manganese peroxidase: Prediction of a Mn(II) binding site (1994) (8)
Homology Modeling of Horseradish Peroxidase (1995) (8)
Quantum chemical studies of the metabolism of polycyclic aromatic amines and the stabilities and electrophilicities of their arylnitrenium ions in relation to their mutagenic/carcinogenic potencies. (1979) (8)
Semiempirical MNDO/H calculations of opiates (1990) (8)
Molecular orbital calculation of hyperfine interactions, electric field gradient and quadrupole splitting in reduced rubredoxins (1974) (8)
A THEORETICAL STUDY OF BENZHYDROXAMIC ACID BINDING MODES IN HORSERADISH PEROXIDASE (1998) (7)
Selective effect on punished versus unpunished responding in a conflict test as the criterion for anxiogenic activity. (1990) (7)
Characterization of benzodiazepine receptors in the cerebellum (2000) (7)
Solid-state stereochemistry of nefopam hydrochloride, a benzoxazocine analgesic drug (1989) (7)
Quantum-Mechanical Studies of Model Peroxidase Compound I Complexes (1991) (7)
Comparison of a new class of pyrrole containing benzodiazepine ligands to the pyrazoloquinolinones CGS 9896, 9895, and 8216. (1995) (7)
Homology modelling of horseradish peroxidase coupled to two-dimensional NMR spectral assignments. (1995) (7)
Development of a 3D pharmacophore for nonspecific ligand recognition of α1, α2, α3, α5, and α6 containing gabaA/benzodiazepine receptors (2000) (6)
The reaction of atomic oxygen with methanethiol. A theoretical study of the structures and the potential energy surface. (1993) (6)
A 3D model of the delta opioid receptor and ligand-receptor complexes. (1996) (6)
Calculated electronic spectra of model ferric cytochrome P450 complexes (1986) (6)
Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450s (2000) (6)
Excited electronic states of the ethidium cation. (1976) (5)
Molecular dynamics simulations of phenylimidazole inhibitor complexes of cytochrome P450cam (1995) (5)
Structural and electronic requirements for binding at the Mu–opioid receptor (1992) (5)
Kinked DNA. Energetics and conditions favoring its formation. (1977) (5)
Quantum chemical studies of aflatoxins: Metabolism and carcinogenic activity (1981) (5)
Correlation of calculated electronic parameters of fifteen aniline derivatives with their mutagenic potencies. (1979) (4)
Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors (2001) (4)
A behaviorally selective class of thiophene-containing benzodiazepine receptor ligands. (1995) (4)
Semiempirical study on the electronic spectra of model CyanoMetMb (1991) (4)
Steric and electronic criteria for teratogenicity of short chain aliphatic acids (1990) (4)
Mechanistic studies of oxene reactions with organic substrates: Reaction paths onMNDO enthalpy surfaces?models for cytochrome P450 oxidations (1983) (4)
Pyrazolo[1,5-a]pyrimidines: Receptor binding and anxiolytic behavioral studies (1984) (4)
Resolving receptor heterogeneity using Fourier-derived affinity spectrum analysis and LIGAND: benzodiazepine receptors in the rat spinal cord. (1995) (4)
Construction of a 3 D Model of cytochrome P 450 2 B 4 (1997) (3)
Molecular determinants of recognition and activation at the μ-opioid receptor by met-enkephalin-like peptides (1993) (3)
Semiempirical studies of the mechanism of models for the N‐hydroxylation of amines by cytochrome P450 (2009) (3)
A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes (1986) (3)
Theoretical studies of the oxidation of N- and S-containing compounds by cytochrome P450 (1993) (3)
Conformational and electronic properties of met-enkephalin (1991) (3)
QUANTUM CHEMICAL STUDIES OF A MODEL FOR PEPTIDE BOND FORMATION. 3. ROLE OF MAGNESIUM CATION IN FORMATION OF AMIDE AND WATER FROM AMMONIA AND GLYCINE (1985) (2)
Quantum chemical study of the thermodynamics, kinetics of formation and bonding of H2CN: Relevance to prebiotic chemistry (1974) (2)
Structure-activity studies of narcotic agonists and antagonists from quantum chemical calculations. (1978) (2)
Mechanistic studies of addition of nucleophiles to arene oxides and diol epoxides: Candidate ultimate carcinogens (2009) (2)
INTERACTION OF A MODEL OPIATE ANIONIC RECEPTOR SITE WITH N-SUBSTITUENTS OF RIGID OPIATES: PCILO ENERGY CALCULATIONS (1980) (2)
Properties of selective type I benzodiazepine receptor ligands (1991) (2)
ACTIVE SITE MODELS OF HORSERADISH PEROXIDASE COMPOUND I AND A CYTOCHROME P-450 ANALOG- ELECTRONIC STRUCTURE AND ELECTRIC FIELD GRADIENTS (1977) (2)
A comparative analysis of the active site properties of the resting states of cytochrome c peroxidase, metmyoglobin, and catalase (1989) (2)
Molecular determinants of non-specific recognition of delta, mu, and kappa opioid receptors. (2001) (2)
STRUCTURE AND SPECTRA OF STABLE AND TRANSIENT STATES AND MECHANISMS OF OXIDATION OF MODEL CYTOCHROME P-450 (1982) (2)
Energy‐Conformational studies of β‐endorphins: Identification of plausible folded conformers (1988) (2)
Development of a 3D pharmacophore for nonspecific ligand recognition of alpha1, alpha2, alpha3, alpha5, and alpha6 containing GABA(A)/benzodiazepine receptors. (2000) (2)
Quantum chemical study of relative reactivities of a series of amines and nitriles: Relevance to prebiotic chemistry (1975) (2)
Calculations of the structure and spectra of the putative transient peroxide intermediates of peroxidases (1997) (2)
Characterization of novel benzodiazepine ligands in Spodotera frugiperda (Sf-9) insect cells (2001) (2)
Thermodynamics of ligand binding to the cloned delta-opioid receptor. (1996) (2)
Theoretical investigation of a proposed [HIS 175-ASP 235-TRP 191] proton transfer system in cytochrome c peroxidase (2009) (2)
Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: Ammonia‐formic acid and ammonia‐glycine reactions (2009) (2)
Quantum chemical studies of methyl and fluoro analogs of chrysene: metabolic activation and correlation with carcinogenic activity. (1981) (2)
Effect of fluorination of camphor on its binding orientation in p450cam (1990) (2)
Quantum Chemical Study of the Thermodynamics , Kinetics of Formation and Bonding of H 2 CN : Relevance to Prebiotic Chemistry (2)
Quantum chemical study of the thermodynamics, kinetics of formation and bonding of H2CN relevance to prebiotic chemistry (2005) (1)
Molecular determinants of benzodiazepine receptor recognition and activation (1990) (1)
Spin density distribution in oxygen-liganded model heme proteins: Predictions of 17O hyperfine broadening of ESR spectra of metmyoglobin, cytochrome c peroxidase, catalase, and cytochrome P450 (1987) (1)
Quantum mechanical study of putative intermediates in adduct formation by the suicide substrate ethylene with cytochrome P-450 (2009) (1)
Theoretical Investigation of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P‐450. Part 2. Vertical Electron Affinities of Chlorofluoromethanes as a Measure of Their Activity. (1988) (1)
Homology modeling and substrate binding study of human CYP4A11 enzyme (1999) (1)
QUANTUM CHEMICAL STUDIES OF NOVEL 4-PHENYLPIPERIDINE OPIATES WITH ANTAGONIST ACTIVITY (1980) (1)
Comparison of computational models for simulating heme proteins: A study of cytochrome C peroxidase (1992) (1)
Structure-activity studies of beta-carboline analogs. (1984) (1)
The origins of sequence specificity of ethidium nucleic acid intercalation (2009) (1)
INTERACTION OF METAL IONS AND AMINO ACIDS: POSSIBLE MECHANISMS FOR THE ADSORPTION OF AMINO ACIDS ON HOMOIONIC SMECTITE CLAYS (1983) (1)
MOLECULAR DETERMINANTS OF RECOGNITION AT THE δ-OPIOID RECEPTOR (1995) (1)
Evidence for α-keto-enol tautomerism in reduced acetylisoalloxazines (1986) (1)
Computer-aided drug design for the benzodiazepine receptor site. (1991) (1)
A theoretical investigation of the first step in the metabolic reduction of halogenated methanes by cytochrome P-450 (2009) (1)
Nitrosamine carcinogen activation pathway determined by quantum chemical methods. (1987) (1)
Calculated ground-state properties and optical spectrum of model carbonylheme complexes (2009) (1)
Theoretical investigation of the role of clay edges in prebiotic peptide bond formation. II. Structures and thermodynamics of the activated complex species. (1988) (1)
Theoretical Study of the Solvent Effect on Ionization and Partition Behavior in Related Opiate Narcotics: Hydromorphone and Oxymorphone (1976) (1)
Aromatic amine carcinogenesis: Activation and interaction with nucleic acid bases (2009) (1)
Molecular modulators of benzodiazepine receptor ligand binding (2009) (1)
INTRAMOLECULAR HYDROGEN BONDING AND CONFORMATIONAL STUDIES OF BRIDGED THEBAINE AND ORIPAVINE OPIATE NARCOTIC AGONISTS AND ANTAGONISTS (1979) (1)
Binding of 1,4-benzodiazepines to a novel [3H]Ro15-4513 binding site in the rat spinal cord. (1995) (1)
Mechanistic structure—Activity studies of carcinogenic dialkylnitrosamines (2009) (1)
The novel antagonist profile of (-)metazocine. (1990) (1)
Magnetic properties of some high spin ferric heme compounds. (1971) (1)
CONFORMATIONAL STUDIES OF A FAMILY OF RELATED ANTIMALARIAL PHENANTHRENE AMINO ALCOHOLS (1977) (0)
Assessment of delta-opioid receptor activation by a series of peptides in cultured cells. (1992) (0)
Modulators of stereoselective product formation in cytochrome P450cam S-oxidations (1992) (0)
Three dimensional aspects of metabolism in human P450 systems (1998) (0)
Computer-assisted design of dopamine transporter ligands. (1993) (0)
Amides to promote the secretion of growth hormones (1998) (0)
Characterization of the bioactive form of linear peptide antagonists at the omega-opioid receptor. (1996) (0)
QUANTUM CHEMICAL STUDIES OF N-SUBSTITUENT VARIATION IN THE OXYMORPHONE SERIES OF OPIATE NARCOTICS (1978) (0)
Electronic structure and spectra of model compound I complexes (1995) (0)
Bioassay of N-sec-butylmorphine and N-alpha-methylnalorphine. (1977) (0)
Quantum chemical studies of the origin of agonist and antagonist activity in 3- and 4-phi piperidines. (1981) (0)
Electronic structure and properties of model oxy and carboxy ferrous cytochrome P450: Comparison of semiempirical and ab-initio calculations (2009) (0)
Ground-state properties of heme complexes in model compounds and intact proteins (1989) (0)
Original Investigations A Theoretical Study of the Electromagnetic Properties of Ferrocene and the Ferrocenium Ion (1976) (0)
ENERGY‐CONFORMATION STUDIES OF FREQUENCY OF β‐TURNS IN TETRAPEPTIDE SEQUENCES (2009) (0)
Quantum chemical calculations of flexible opiate narcotics: Methadone, meperidine, and prodines (2009) (0)
Application of molecular orbital theory to the interpretation of mass spectra study of substituent effect on a series of acetophenones (1976) (0)
The electronic structure of chromyl chloride: a functional model for cytochrome P-450 (1977) (0)
ANALGESICS. PART 1. SYNTHESIS AND ANALGESIC PROPERTIES OF N-SEC-ALKYL- AND N-TERT.-ALKYLNORMORPHINES (1978) (0)
Assessment of δ-opioid receptor activation by a series of peptides in cultured cells (2009) (0)
Theoretical investigations of the role of clay edges in prebiotic peptide bond formation 2. Structure and electron distribution of activated amino acid esters (1986) (0)
AN INDO STUDY OF (1.1)FERROCENOPHANE AS A CATALYST FOR HYDROGEN LIBERATION FROM AQUEOUS ACIDIC MEDIA (1984) (0)
Heterocyclic Seven-Membered Ring Compounds. Part 29. Formation and Trapping Reactions of Substituted 2,3-Dehydro-1,5-benzodioxepins. (1986) (0)
Speztrometry in Structural and Stereochemical Problems - CYZVTI. Flectron-Impact Tcducad Functional Group Interaction in s-~~nzyloxycyclohexy1 Trimnthglsilyl Ether (2001) (0)
Additions and Corrections - Quantum Chemical Studies of Merperidine and Prodine. (1976) (0)
Models for the enzymatically active state of cytochrome p-450 (2009) (0)
N‐Substituted Modulation of Opiate Agonist/Antagonist Activity in Resolved 3‐Methyl‐3‐(m‐hydroxyphenyl)piperidines. (1986) (0)
QUANTUM CHEMICAL STUDIES OF MORPHINE-LIKE OPIATE NARCOTICS. EFFECT OF N-SUBSTITUENT VARIATIONS (1975) (0)
Evaluation of diastereomers of N-sec-butylnormorphine in a test of physical dependence. (1978) (0)
Magnetic Circular Dichroism. Part 65. Sign Variation in the Magnetic Circular Dichroism Spectra of Free-Base Porphyrins Having a Single n-Acceptor Pyrrole Ring Substituent. Structure Implications (1984) (0)
A354 DETERMINATION OF THE CYTOCHROME B5 BINDING SITE ON CYTOCHROME P450 2B4 (LM2) (1997) (0)
HETEROCYCLIC SEVEN-MEMBERED RING COMPOUNDS, XXVII. SYNTHESIS AND THERMAL REACTIVITY OF SUBSTITUTED 1,2-DIMETHYL-4-PHENYL-1-BENZOTHIEPINIUM SALTS (1984) (0)
ELECTRONIC CONFIGURATION AND ELECTROMAGNETIC PROPERTIES OF ACTIVE SITE MODELS FOR OXIDIZED AND REDUCED PLANT-TYPE FERREDOXINS (1978) (0)
Peptide-nucleic acid interactions: possible recognition determinants of Eco RI endonuclease. (1985) (0)
Theoretical Investigations of the Anaerobic Reduction of Halogenated Alkanes by Cytochrome P450. Part 1. Structures, Inversion Barriers, and Heats of Formation of Halomethyl Radicals. (1987) (0)
Interaction of Model Opiate Anionic Receptor Sites with CharacteristicN-Substituents of Rigid Opiates: PCILO and Empirical Potential Energy Calculations (1979) (0)
Comparative study of semiempirical methods for calculating interactions between large molecules with an application to the actinomycin—Guanine complex (2009) (0)
Binding of O2, NO, and CO to model active sites in ferrous heme proteins: Ligand geometry, electronic structure, and quadrupole splittings (2009) (0)

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