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1

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

2

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

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

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

7

Comparison of electrostatic potential around proteins calculated from Amber and AM1 charges: application to mutants of prion protein

ZUEGG, JOHANNES, BLIZNYUK, ANDREY A., GREADY, JILL E.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1.06 MB

english, 2003

8

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

9

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

10

Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

Abraham, Mark J., Gready, Jill E.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 759 KB

english, 2008

11

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

12

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

13

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

14

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

15

Mechanistic aspects of biological redox reactions involving NADH: Part 3. Quantum chemical studies of substrates for L-lactate dehydrogenase

Kathryn E. Norris, Jill E. Gready

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.75 MB

english, 1992

16

Progress on the Unambiguous Synthesis of S-Methyl-7,8-dihydropterin

Koen, Mark J., Gready, Jill E.

Journal:

Year:

1991

Language:

english

File:

PDF, 505 KB

english, 1991

17

Mechanism of Oxygenase Pathway Reactions Catalysed by Rubisco from Large Scale Kohn-Sham Density Functional Calculations

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

Journal:

Journal of Physical Chemistry B

Year:

2019

File:

PDF, 1009 KB

2019

18

The Influence of Starting Coordinates in Free Energy Simulations of Ligand Binding to Dihydrofolate Reductase

Cummins, Peter L., Gready, Jill E.

Journal:

Molecular Simulation

Year:

1995

Language:

english

File:

PDF, 1.21 MB

english, 1995

19

KohnâSham Density Functional Calculations Reveal Proton Wires in the Enolization and Carboxylase Reactions Catalyzed by Rubisco

Cummins, Peter L., Gready, Jill E.

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 5.06 MB

2020

20

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

21

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

22

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

23

Mechanistic aspects of biological redox reactions involving NADH 1: Ab initio quantum chemical structures of the 1-methyl-nicotinamide and 1-methyl-dihydronicotinamide coenzyme analogues

Peter L. Cummins, Jill E. Gready

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 862 KB

english, 1989

24

The relationship between nuclear quadrupole coupling constants and the asymmetry parameter. The interplay of theory and experiment

Gready, Jill E.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 1.20 MB

english, 1981

25

Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase

Cummins, Peter L., Greatbanks, Stephen P., Rendell, Alistair P., Gready, Jill E.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 196 KB

english, 2002

26

Preparation of 8-substituted pyrido[2,3-d]pyrimidines (N5-deazapterins)

Koen, Mark J., Gready, Jill E.

Journal:

Journal of Organic Chemistry

Year:

1993

Language:

english

File:

PDF, 586 KB

english, 1993

27

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

28

Copper-induced conformational change in a marsupial prion protein repeat peptide probed using FTIR spectroscopy

Marsia Gustiananda, Parvez I. Haris, Peter J. Milburn, Jill E. Gready

Journal:

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

29

NMR studies of bond order in distorted aromatic systems

Gready, Jill E., Hambley, Trevor W., Kakiuchi, Kiyomi, Kobiro, Kazuya, Sternhell, Sever, Tansey, Charles W., Tobe, Yoshito

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 414 KB

english, 1990

30

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

31

NMR studies of bond orders in heteroaromatic systems

Jill E. Gready, Paul M. Hatton, Sever Sternhell

Journal:

Journal of Heterocyclic Chemistry

Year:

1992

File:

PDF, 890 KB

1992

32

Conformation of Prion Protein Repeat Peptides Probed by FRET Measurements and Molecular Dynamics Simulations

Gustiananda, Marsia, Liggins, John R., Cummins, Peter L., Gready, Jill E.

Journal:

Biophysical Journal

Year:

2004

Language:

english

File:

PDF, 279 KB

english, 2004

33

Estimating Relative Disulfide Energies: An Accurate Ab Initio Potential Energy Surface

Haworth, Naomi L., Liu, Jason Y., Fan, Samuel W., Gready, Jill E., Wouters, Merridee A.

Journal:

Australian Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 1.54 MB

english, 2010

34

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

35

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

36

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

37

Prediction and experimental comparison of deuterium quadrupole coupling constants in some bifluoride salts: An extreme example of symmetric hydrogen bonding in different crystalline environments

Bacskay, George B., Gready, Jill E.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.44 MB

english, 1988

38

Investigation of Spectra and Ionization Constants of 8-Alkyl Pterins by Fluorimetry

Jeong, Soon-Seog, Wormell, Paul, Gready, Jill E.

Journal:

Year:

1993

Language:

english

File:

PDF, 102 KB

english, 1993

39

Identification of the RGG Box Motif in Shadoo: RNA-Binding and Signaling Roles?

Corley, Susan M., Gready, Jill E.

Journal:

Bioinformatics and Biology Insights

Year:

2008

Language:

english

File:

PDF, 433 KB

english, 2008

40

The C-type lectin-like domain superfamily

Alex N Zelensky, Jill E Gready

Journal:

Year:

2005

Language:

english

File:

PDF, 909 KB

english, 2005

41

Structure-Activity Relationships for the 8-Alkylpterins: A New Class of Mechanism-Based Substrates for Dihydrofolate Reductase (DHFR)

Ivery, Michael T. G., Gready, Jill E.

Journal:

Year:

1995

Language:

english

File:

PDF, 3.25 MB

english, 1995

42

Quantum Chemical Analysis of the Enolization of Ribulose Bisphosphate: The First Hurdle in the Fixation of CO 2 by Rubisco †

King, William A., Gready, Jill E., Andrews, T. John

Journal:

Year:

1998

Language:

english

File:

PDF, 93 KB

english, 1998

43

A New Approach to Estimation of the Electrostatic Component of the Solvation Energy in Molecular Mechanics Calculations

Bliznyuk, Andrey A., Gready, Jill E.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 831 KB

english, 1995

44

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

45

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

46

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

47

Theoretical study of the variability of the electric field gradient tensor of oxygen nuclei in organic molecules

Gready, Jill E.

Journal:

Journal of Physical Chemistry

Year:

1984

Language:

english

File:

PDF, 898 KB

english, 1984

48

Theoretical studies on pteridines. 3. Geometries, tautomer and ionization energies, and rearrangement and reduction mechanisms of the quinonoid dihydropterin substrates of dihydropteridine reductase

Gready, Jill E.

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 835 KB

english, 1985

49

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

50

Mechanistic aspects of biological redox reactions involving NADH. Part 4. Possible mechanisms and corresponding intermediates for the catalytic reaction in L-lactate dehydrogenase

Kathryn E. Norris, Jill E. Gready

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 2.34 MB

english, 1993

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