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1

Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods

Harris, Dan, Loew, Gilda

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 1.14 MB

english, 1996

2

ChemInform Abstract: Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450s

Gilda H. Loew, Danni L. Harris

Journal:

Year:

2000

File:

PDF, 25 KB

2000

3

Proximal ligand effects on electronic structure and spectra of compound I of peroxidases

Danni L. Harris, Gilda H. Loew

Journal:

Journal of Porphyrins and Phthalocyanines

Year:

2001

Language:

english

File:

PDF, 242 KB

english, 2001

4

Calculation of the electronic structure and spectra of model cytochrome P450 compound I

Dan Harris, Gilda Loew, Lucy Waskell

Journal:

Journal of Inorganic Biochemistry

Year:

2001

Language:

english

File:

PDF, 325 KB

english, 2001

5

Development of a 3D pharmacophore for nonspecific ligand recognition of α1, α2, α3, α5, and α6 containing gabaA/benzodiazepine receptors

Marta Filizola, Danni L Harris, Gilda H Loew

Journal:

Bioorganic & Medicinal Chemistry

Year:

2000

Language:

english

File:

PDF, 560 KB

english, 2000

6

Development and assessment of a 3D pharmacophore for ligand recognition of BDZR/GABAA receptors initiating the anxiolytic response

Danni L Harris, Gilda Loew

Journal:

Bioorganic & Medicinal Chemistry

Year:

2000

Language:

english

File:

PDF, 2.08 MB

english, 2000

7

Calculated properties of the active site complex of oxidized rubredoxins

Gilda Harris Loew, Michael Chadwick, David A. Steinberg

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1974

Language:

english

File:

PDF, 652 KB

english, 1974

8

Energy-conformation studies of HCN, HNC and CN−: A comparison of results from EH-SCC and SCF molecular orbital calculations

Gilda Harris Loew

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

Language:

english

File:

PDF, 825 KB

english, 1971

9

Molecular orbital calculations of the active site complex of two iron ferredoxins

Gilda Harris Loew, David A. Steinberg

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

Language:

english

File:

PDF, 1.28 MB

english, 1971

10

Molecular dynamics simulations of phenylimidazole inhibitor complexes of cytochrome P450cam

Dan L. Harris, Yan-Tyng Chang, Gilda H. Loew

Journal:

Molecular Engineering

Year:

1995

Language:

english

File:

PDF, 1.63 MB

english, 1995

11

Determinants of recognition of ligands binding to benzodiazepine receptor/GABAA receptors initiating sedation

Danni L Harris, Timothy M DeLorey, Xiaohui He, James M Cook, Gilda H Loew

Journal:

European Journal of Pharmacology

Year:

2000

Language:

english

File:

PDF, 1.47 MB

english, 2000

12

Calculations of the structure and spectra of the putative transient peroxide intermediates of peroxidases

Gilda H Loew, Danni L Harris, Michel Dupuis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 782 KB

english, 1997

13

Determinants of the spin state of the resting state of cytochrome P450cam

Harris, Dan, Loew, Gilda

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 617 KB

english, 1993

14

An Analysis of the Electron Spin Resonance of Low Spin Ferric Heme Compounds

Loew, Gilda M. Harris

Journal:

Biophysical Journal

Year:

1970

Language:

english

File:

PDF, 959 KB

english, 1970

15

Role of the Heme Active Site and Protein Environment in Structure, Spectra, and Function of the Cytochrome P450s

Loew, Gilda H., Harris, Danni L.

Journal:

Chemical Reviews

Year:

2000

Language:

english

File:

PDF, 269 KB

english, 2000

16

Mechanistic origin of the correlation between spin state and spectra of model cytochrome P450 ferric heme proteins

Harris, Danni, Loew, Gilda

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 483 KB

english, 1993

17

Theoretical Investigation of the Proton Assisted Pathway to Formation of Cytochrome P450 Compound I

Harris, Danni L., Loew, Gilda H.

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 206 KB

english, 1998

18

Magnetic properties of some high spin ferric heme compounds

Loew, Gilda Harris

Journal:

Biochimica et Biophysica Acta (BBA) - General Subjects

Year:

1971

Language:

english

File:

PDF, 812 KB

english, 1971

19

Identification of Putative Peroxide Intermediates of Peroxidases by Electronic Structure and Spectra Calculations

Harris, Danni L., Loew, Gilda H.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 213 KB

english, 1996

20

Structure and Relative Spin-State Energetics of [Fe(H 2 O) 6 ] 3+ : A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations

Harris, Dan, Loew, Gilda H., Komornicki, Andrew

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 245 KB

english, 1997

21

Prediction of Regiospecific Hydroxylation of Camphor Analogs by Cytochrome P450cam

Harris, Dan, Loew, Gilda

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 1.67 MB

english, 1995

22

Investigation of the Proton-Assisted Pathway to Formation of the Catalytically Active, Ferryl Species of P450s by Molecular Dynamics Studies of P450eryF

Harris, Danni L., Loew, Gilda H.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 422 KB

english, 1996

23

Structure and Spectra of Ferrous Dioxygen and Reduced Ferrous Dioxygen Model Cytochrome P450

Harris, Dan, Loew, Gilda, Waskell, Lucy

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 238 KB

english, 1998

24

A Role for Thr 252 in Cytochrome P450cam Oxygen Activation

Harris, Danni L., Loew, Gilda H.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.21 MB

english, 1994

25

Revised Calculation of the Electric Field Gradients in High-Spin Porphyrin Compounds

Loew, Gilda Harris

Journal:

The Journal of Chemical Physics

Year:

1969

Language:

english

File:

PDF, 457 KB

english, 1969

26

Benzodiazepine-Induced Hyperphagia: Development and Assessment of a 3D Pharmacophore By Computational Methods

Filizola, Marta, Harris, Danni L., Loew, Gilda H.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2000

Language:

english

File:

PDF, 189 KB

english, 2000

27

ChemInform Abstract: MO-BERECHNUNGEN DES KOMPLEXES DER AKTIVEN STELLE VON FE2-FERREDOXIN 1. MITT. ENERGIE-KONFORMATIONS-UNTERSUCHUNGEN

LOEW, GILDA HARRIS, STEINBERG, DAVID A.

Journal:

Chemischer Informationsdienst

Year:

1972

File:

PDF, 111 KB

1972

28

ChemInform Abstract: KRISTALLFELDTHEORISCHE UNTERSUCHUNG VON HALOGENO-BIS-(N,N-DIALKYL-DITHIOCARBAMATO)-EISEN(III)

AKE, ROBERT L., LOEW, GILDA M. HARRIS

Journal:

Chemischer Informationsdienst. Organische Chemie

Year:

1970

File:

PDF, 122 KB

1970

29

ChemInform Abstract: ENERGIEKONFORM.-UNTERSUCHUNGEN VON HCN, HNC UND CN(-), VERGLEICH DER ERGEBNISSE AUS EH-SCC- UND SCF-MO-BERECHNUNGEN

LOEW, GILDA HARRIS

Journal:

Chemischer Informationsdienst. Organische Chemie

Year:

1971

File:

PDF, 77 KB

1971

30

ChemInform Abstract: ENERGIEKONFORM.-UNTERSUCHUNGEN VON HCN, HNC UND CN(-), VERGLEICH DER ERGEBNISSE AUS EH-SCC- UND SCF-MO-BERECHNUNGEN

LOEW, GILDA HARRIS

Journal:

Chemischer Informationsdienst. Organische Chemie

Year:

1971

File:

PDF, 77 KB

1971

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