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1

Implementing knot-theoretical characterization methods to analyze the backbone structure of proteins: application to CTF L7/L12 and carboxypeptidase A inhibitor proteins

Gustavo A. Arteca, Orlando Tapia, Paul G. Mezey

Journal:

Journal of Molecular Graphics

Année:

1991

Langue:

english

Fichier:

PDF, 1.09 MB

english, 1991

2

Quantum chemical reaction networks, reaction graphs and the structure of potential energy hypersurfaces

Journal:

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

Année:

1982

Langue:

english

Fichier:

PDF, 949 KB

english, 1982

3

Topology of energy hypersurfaces

Journal:

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

Année:

1982

Langue:

english

Fichier:

PDF, 1.54 MB

english, 1982

4

Catchment region partitioning of energy hypersurfaces, I

Journal:

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

Année:

1981

Langue:

english

Fichier:

PDF, 1.14 MB

english, 1981

5

Lower and upper bounds for the number of critical points on energy hypersurfaces

Journal:

Chemical Physics Letters

Année:

1981

Langue:

english

Fichier:

PDF, 403 KB

english, 1981

6

The holographic electron density theorem and quantum similarity measures

Journal:

Molecular Physics

Année:

1999

Langue:

english

Fichier:

PDF, 940 KB

english, 1999

7

Stable Structures of Nitrogen-Rich Sulfides: S(N3)m (m = 1—4)

Li Jie Wang, Marek Z. Zgierski, Paul G. Mezey

Journal:

Année:

2003

Fichier:

PDF, 4 KB

2003

8

The shape of molecular charge distributions: Group theory without symmetry

Journal:

Journal of Computational Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 804 KB

english, 1987

9

Shape group studies of molecular similarity and regioselectivity in chemical reactions

Gustavo A. Arteca, Victoria B. Jammal, Paul G. Mezey, Paul G. Mezey

Journal:

Journal of Computational Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 1.24 MB

english, 1988

10

Shape characterization of some molecular model surfaces

Gustavo A. Arteca, Paul G. Mezey

Journal:

Journal of Computational Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 980 KB

english, 1988

11

Interrelation between energy-component hypersurfaces

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 522 KB

english, 1977

12

Embedding and characterization of quantum chemical reaction graphs on two-dimensional orientable surfaces

Frank Harary, Paul G. Mezey

Journal:

Discrete Applied Mathematics

Année:

1988

Langue:

english

Fichier:

PDF, 644 KB

english, 1988

13

Perturbative upper bounds for the electronic energy of diatomic molecules from level-set boundaries of nuclear charge space

Gustavo A. Arteca, Paul G. Mezey

Journal:

Physics Letters A

Année:

1987

Langue:

english

Fichier:

PDF, 669 KB

english, 1987

14

The algebraic structure of quantum-chemical reaction mechanisms

Journal:

International Journal of Quantum Chemistry

Année:

1984

Langue:

english

Fichier:

PDF, 383 KB

english, 1984

15

The reaction polyhedron and group theory of reaction mechanisms

Journal:

International Journal of Quantum Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 631 KB

english, 1985

16

New global constraints on electronic energy hypersurfaces

Journal:

International Journal of Quantum Chemistry

Année:

1986

Langue:

english

Fichier:

PDF, 717 KB

english, 1986

17

Dependence of MO shapes on a continuous measure of delocalization

János Pipek, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 530 KB

english, 1988

18

Two approaches to the concept of chemical species: Relations between potential energy and molecular shape

Gustavo A. Arteca, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 828 KB

english, 1989

19

Discrete characterization of cross-sections of molecular surfaces

Gustavo A. Arteca, Paul G. Mezey

Journal:

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

Année:

1989

Langue:

english

Fichier:

PDF, 946 KB

english, 1989

20

The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths

Journal:

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

Année:

1985

Langue:

english

Fichier:

PDF, 1021 KB

english, 1985

21

The topology of energy hypersurfaces II. Reaction topology in euclidean spaces

Journal:

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

Année:

1983

Langue:

english

Fichier:

PDF, 1.17 MB

english, 1983

22

Critical level topology of energy hypersurfaces

Journal:

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

Année:

1981

Langue:

english

Fichier:

PDF, 653 KB

english, 1981

23

Electronic energy inequalities for isoelectronic molecular systems

Journal:

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

Année:

1981

Langue:

english

Fichier:

PDF, 544 KB

english, 1981

24

Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

Journal:

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

Année:

1980

Langue:

english

Fichier:

PDF, 914 KB

english, 1980

25

Similarity analysis in two and three dimensions using lattice animals and polycubes

Journal:

Journal of Mathematical Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 1.31 MB

english, 1992

26

Macromolecular density matrices and electron densities with adjustable nuclear geometries

Journal:

Journal of Mathematical Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 2.17 MB

english, 1995

27

Configurational dependence of molecular shape

Gustav A. Arteca, Paul G. Mezey

Journal:

Journal of Mathematical Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 3.46 MB

english, 1992

28

Point symmetry groups of all distorted configurations of a molecule form a lattice

Journal:

Journal of Mathematical Chemistry

Année:

1990

Langue:

english

Fichier:

PDF, 420 KB

english, 1990

29

Theoretical Derivation of Heuristic Molecular Lipophilicity Potential: A Quantum Chemical Description for Molecular Solvation

Du, Qishi, Liu, Peng-Jun, Mezey, Paul G.

Journal:

Journal of Chemical Information and Modeling

Année:

2005

Langue:

english

Fichier:

PDF, 50 KB

english, 2005

30

The proof of the metric properties of a fuzzy chirality measure of molecular electron density clouds

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1998

Langue:

english

Fichier:

PDF, 162 KB

english, 1998

31

A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

Pipek, János, Mezey, Paul G.

Journal:

The Journal of Chemical Physics

Année:

1989

Langue:

english

Fichier:

PDF, 1.08 MB

english, 1989

32

The concept of ‘syntopy’

Mezey, Paul G., Maruani, Jean

Journal:

Molecular Physics

Année:

1990

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1990

33

Advances in Asymmetric Autocatalysis and Related Topics || On the Relative Measures of the Degrees of Chirality and General Asymmetry

Année:

2017

Langue:

english

Fichier:

PDF, 136 KB

english, 2017

34

Averaged electron densities for averaged conformations

Journal:

Journal of Computational Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 162 KB

english, 1998

35

A topological analysis of molecular shape and structure

Zbigniew Zimpel, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.11 MB

english, 1996

36

Cell-shedding transformations, equivalence relations, and similarity measures for square-cell configurations

Frank Harary, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 183 KB

english, 1997

37

A proof of the metric properties of the symmetric scaling-nesting dissimilarity measure and related symmetry deficiency measures

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 129 KB

english, 1997

38

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. III

Shigeru Arimoto, Kenichi Fukui, Hiromu Ohno, Keith F. Taylor, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 228 KB

english, 1997

39

Quantum similarity measures and Löwdin's transform for approximate density matrices and macromolecular forces

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 182 KB

english, 1997

40

Molecular geometry and symmetry from a differential geometry viewpoint

Zbigniew Zimpel, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 183 KB

english, 1997

41

Polyhedral shapes of functional group distributions in biomolecules and related similarity measures

Paul G. Mezey, Kenichi Fukui, Shigeru Arimoto, Keith Taylor

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 149 KB

english, 1998

42

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. IV

Shigeru Arimoto, Kenichi Fukui, Keith F. Taylor, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 226 KB

english, 1998

43

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V

Shigeru Arimoto, Kenichi Fukui, Peter Zizler, Keith F. Taylor, Paul G. Mezey

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 222 KB

english, 1999

44

Treatment of small deformations of polyhedral shapes of functional group distributions in biomolecules

Paul G. Mezey, Kenichi Fukui, Shigeru Arimoto

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 395 KB

english, 2000

45

The shapes of backbones of chain molecules: Three-dimensional characterization by spherical shape maps

Gustavo A. Arteca, Paul G. Mezey

Journal:

Année:

1992

Langue:

english

Fichier:

PDF, 1.10 MB

english, 1992

46

ChemInform Abstract: Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment.

Journal:

Année:

1999

Fichier:

PDF, 24 KB

1999

47

Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+.

Li Jie Wang, Paul G. Mezey

Journal:

Année:

2002

Fichier:

PDF, 26 KB

2002

48

Molecular Similarity, Quantum Topology, and Shape

Journal:

Année:

2004

Fichier:

PDF, 50 KB

2004

49

A Theoretical Study of Nitrogen-Rich Phosphorus Nitrides P(Nn)m

Lijie Wang, Peter L. Warburton, Paul G. Mezey

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005

50

Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters

Lijie Wang, Paul G. Mezey

Journal:

Année:

2005

Fichier:

PDF, 8 KB

2005