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1

Guanidinium-Type resonance stabilization and its biological implications. I. the guanidine and extended-guanidine series

Martin L. Williams, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 1.31 MB

english, 1989

2

Guanidinium-Type resonance stabilization and its biological implications. 2. The doubly-extended-guanidine series

Meredith J. Jordan, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 1.16 MB

english, 1989

3

Numerical calculation of molecular surface area. I. Assessment of errors

Bliznyuk, Andrey A., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 681 KB

english, 1996

4

Numerical calculation of molecular surface area. II. Speed of calculation

Bliznyuk, Andrey A., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 562 KB

english, 1996

5

Revised mechanism of carboxylation of ribulose-1,5-biphosphate by rubisco from large scale quantum chemical calculations

Cummins, Peter L., Kannappan, Babu, Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.12 MB

english, 2018

6

Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase

Cummins, Peter L., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 1.16 MB

english, 1996

7

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution

Cummins, Peter L., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 456 KB

english, 1997

8

Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 228 KB

english, 1998

9

Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules

Cummins, Peter L., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 240 KB

english, 1999

10

Simple method for locating possible ligand binding sites on protein surfaces

Bliznyuk, Andrey A., Gready, Jill E.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 146 KB

english, 1999

11

Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embeddedab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods

Greatbanks, Stephen P., Gready, Jill E., Limaye, Ajay C., Rendell, Alistair P.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 3.94 MB

english, 2000

12

Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods

Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 712 KB

english, 1999

13

31P and 1H NMR spectroscopic studies of liver extracts of carbon tetrachloride-treated rats

Peta J. Harvey, Jill E. Gready, Haruyo M. Hickey, David G. Le Couteur, Allan J. McLean

Journal:

NMR in Biomedicine

Year:

1999

Language:

english

File:

PDF, 85 KB

english, 1999

14

Solvent Simulation

Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready

Journal:

Year:

2004

File:

PDF, 48 KB

2004

15

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

16

Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 298 KB

english, 2005

17

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

Mark J. Abraham, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 551 KB

english, 2011

18

The value of the π-bond order–bond length relationship in geometry prediction and chemical bonding interpretation

Journal:

Journal of Computational Chemistry

Year:

1984

Language:

english

File:

PDF, 1.22 MB

english, 1984

19

Theoretical studies on pteridines. 2. Geometries, tautomer, ionization and reduction energies of substrates and inhibitors of dihydrofolate reductase

Journal:

Journal of Computational Chemistry

Year:

1985

Language:

english

File:

PDF, 1.95 MB

english, 1985

20

Computational strategies for the optimization of equilibrium geometries and transition-state structures at the semiempirical level

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 1.02 MB

english, 1989

21

Mechanistic aspects of biological redox reactions involving NADH 2: A combined semiempirical and ab initio study of hydride-ion transfer between the NADH analogue, 1-methyl-dihydronicotinamide, and folate and dihydrofolate analogue substrates of dihydrofolate reductase

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1990

Language:

english

File:

PDF, 1.17 MB

english, 1990

22

Theoretical study of “protonated pyruvate”: A methylhydroxycarbene—carbon dioxide complex—implications for the decarboxylation of pyruvic acid

Kathryn E. Norris, George B. Bacskay, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 1.33 MB

english, 1993

23

Thermodynamic integration calculations on the relative free energies of complex ions in aqueous solution: Application to ligands of dihydrofolate reductase

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 1.24 MB

english, 1994

24

Combining docking and molecular dynamic simulations in drug design

Hernán Alonso, Andrey A. Bliznyuk, Jill E. Gready

Journal:

Medicinal Research Reviews

Year:

2006

Language:

english

File:

PDF, 894 KB

english, 2006

25

Atomic charges derived from semiempirical electrostatic potentials; an interaction energy method

Peter L. Cummins, Jill E. Gready

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 520 KB

english, 1990

26

The electrostatic potential in the semiempirical molecular orbital approximation

Peter L. Cummins, Jill E. Gready

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 630 KB

english, 1994

27

Finite-field method calculations. III. Dipole moment gradients, polarisability gradients and field-induced shifts in bond lengths, vibrational levels,

Jill E. Gready, G.B. Bacskay, N.S. Hush

Journal:

Chemical Physics

Year:

1977

Language:

english

File:

PDF, 781 KB

english, 1977

28

Finite-field method calculations of molecular polarisabilities. I. Theoretical basis and limitations of SCF and Galerkin treatments

Jill E. Gready, G.B. Bacskay, N.S. Hush

Journal:

Chemical Physics

Year:

1977

Language:

english

File:

PDF, 794 KB

english, 1977

29

Finite-field method calculations of molecular polarisabilities. II. Theoretical analysis of the correlation corrections with application to some pseudo-two-electron systems

Jill E. Gready, G.B. Bacskay, N.S. Hush

Journal:

Chemical Physics

Year:

1977

Language:

english

File:

PDF, 1.18 MB

english, 1977

30

Comparison of multipole moment expansions by direct summation or finite-field SCF methods with full electrostatic interaction energies: Application to CO and N2

Jill E. Gready, C.B. Bacskay, N.S. Hush

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 1.34 MB

english, 1978

31

Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC

Jill E. Gready, G.B. Bacskay, N.S. Hush

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 1.62 MB

english, 1978

32

The effects of H-bonding, change of state and molecular distortion on 2H and 17O nuclear quadrupole coupling constants: general theoretical considerations and specific application to formic acid

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 1.96 MB

english, 1981

33

Comparison of the effects of symmetric versus asymmetric H bonding on 2H and 17O nuclear quadrupole coupling constants: Application to formic acid and the hydrogen diformate anion

Jill E. Gready, G.B. Backsay, N.S. Hush

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 1.28 MB

english, 1982

34

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions

Stephen J Titmuss, Peter L Cummins, Andrey A Bliznyuk, Alistair P Rendell, Jill E Gready

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 297 KB

english, 2000

35

Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Peter L Cummins, Stephen J Titmuss, Dylan Jayatilaka, Andrey A Bliznyuk, Alistair P Rendell, Jill E Gready

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

36

Computational methods for the study of enzymic reaction mechanisms. II. An overlapping mechanically embedded method for hybrid semi-empirical-QM/MM calculations

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 195 KB

english, 2003

37

Synthesis of quaternised 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-ones and their biological activity with dihydrofolate reductase

Markus G Gebauer, Carolyn McKinlay, Jill E Gready

Journal:

European Journal of Medicinal Chemistry

Year:

2003

Language:

english

File:

PDF, 283 KB

english, 2003

38

QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: existence of a low-barrier hydrogen bond

Peter L Cummins, Jill E Gready

Journal:

Journal of Molecular Graphics and Modelling

Year:

2000

Language:

english

File:

PDF, 223 KB

english, 2000

39

Hepatic Phospholipid Changes Induced by Sustained Oxygen Supplementation

Peta J. Harvey, Jill E. Gready, Zhanli Yin, David G. Le Couteur, Allan J. McLean

Journal:

Basic & Clinical Pharmacology & Toxicology

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

40

Predicted structure of the extracellular region of ligand-gated ion-channel receptors shows SH2-like and SH3-like domains forming the ligand-binding site

Jill E. Gready, Shoba Ranganathan, Peter R. Schofield, Yo Matsuo, Ken Nishikawa

Journal:

Protein Science

Year:

1997

Language:

english

File:

PDF, 7.93 MB

english, 1997

41

Comparative analysis of structural properties of the C-type-lectin-like domain (CTLD)

Alex N. Zelensky, Jill E. Gready

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2003

Language:

english

File:

PDF, 1.16 MB

english, 2003

42

Novel mechanism-based substrates of dihydrofolate reductase and the thermodynamics of ligand binding: A comparison of theory and experiment for 8-methylpterin and 6,8-dimethylpterin

Peter L. Cummins, Jill E. Gready

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1993

Language:

english

File:

PDF, 963 KB

english, 1993

43

Analysis of inter-ring coupling effects in N-heterobicyclic π-systems using a structural definition of aromaticity

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 592 KB

english, 1987

44

Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Computer-Aided Molecular Design

Year:

1993

Language:

english

File:

PDF, 1.34 MB

english, 1993

45

Molecular Dynamics Simulations of L-Lactate Dehydrogenase: Conformation of a Mobile Loop and Influence of the Tetrameric Protein Environment

Rebecca K. Schmidt, Jill E. Gready

Journal:

Journal of Molecular Modeling

Year:

1999

Language:

english

File:

PDF, 2.05 MB

english, 1999

46

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase

Hernán Alonso, Malcolm B. Gillies, Peter L. Cummins, Andrey A. Bliznyuk, Jill E. Gready

Journal:

Journal of Computer-Aided Molecular Design

Year:

2005

Language:

english

File:

PDF, 798 KB

english, 2005

47

Elaboration of microscopic and macroscopic theories of enzyme action: with implications for enzyme evolution, reversibility and kinetics

Journal:

Journal of Theoretical Biology

Year:

1980

Language:

english

File:

PDF, 1.11 MB

english, 1980

48

Electronic spectra of some pterins and deazapterins

Paul Wormell, Jill E. Gready

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.25 MB

english, 1994

49

The C-type lectin-like domain superfamily

Alex N Zelensky, Jill E Gready

Journal:

Year:

2005

Language:

english

File:

PDF, 909 KB

english, 2005

50

Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase

Andrey A. Bliznyuk, Jill E. Gready

Journal:

Journal of Computer-Aided Molecular Design

Year:

1998

Language:

english

File:

PDF, 101 KB

english, 1998

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