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1

Creation of intensity theory in vibrational spectroscopy: Key role of ab initio quantum mechanical calculations

Boris Galabov, Todor Dudev, Sonia Ilieva, James R. Durig

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 236 KB

english, 1998

2

Metal Binding Affinity and Selectivity in Metalloproteins: Insights from Computational Studies

Dudev, Todor, Lim, Carmay

Journal:

Annual Review of Biophysics

Année:

2008

Langue:

english

Fichier:

PDF, 670 KB

english, 2008

3

Factors Governing the Metal Coordination Number in Metal Complexes from Cambridge Structural Database Analyses

Dudev, Minko, Wang, Jonathan, Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 160 KB

english, 2006

4

Competitive Binding in Magnesium Coordination Chemistry: Water versus Ligands of Biological Interest

Dudev, Todor, Cowan, J. A., Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

1999

Langue:

english

Fichier:

PDF, 121 KB

english, 1999

5

Monodentate versus Bidentate Carboxylate Binding in Magnesium and Calcium Proteins: What Are the Basic Principles?

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 281 KB

english, 2004

6

Preferred Hydrogen-Bonding Partners of Cysteine: Implications for Regulating Cys Functions

Mazmanian, Karine, Sargsyan, Karen, Grauffel, Cedric, Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2016

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2016

7

Competition Between Li+ and Na+ in Sodium Transporters and Receptors: Which Na+-Binding Sites are “Therapeutic” Li+ Targets?

Dudev, Todor, Mazmanian, Karine, Lim, Carmay

Journal:

Chemical Science

Année:

2018

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2018

8

Predicted Raman Intensities of CH3CCH, CH3CCD, CD3CCH, CD3CCD and 12CH313C13CH

Journal:

Journal of Raman Spectroscopy

Année:

1997

Langue:

english

Fichier:

PDF, 317 KB

english, 1997

9

ChemInform Abstract: Design, Synthesis, and SAR of Novel Carbapenem Antibiotics with High Stability to Xanthomonas maltophilia Oxyiminocephalosporinase Type II (CXase-II).

Gholam H. Hakimelahi, Ali A. Moosavi-Movahedi, Shwu-Chen Tsay, Fu-Yuan Tsai, Jon D. Wright, Todor Dudev, Shahram Hakimelahi, Carmay Lim

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 39 KB

english, 2001

10

Principles Governing Mg, Ca, and Zn Binding and Selectivity in Proteins

Todor Dudev, Carmay Lim

Journal:

Année:

2003

Fichier:

PDF, 55 KB

2003

11

Interpretation of vibrational absorption intensities: Effective bond charges from rotation free atomic polar tensors

Boris Galabov, Todor Dudev, Sonya Ilieva

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Année:

1993

Langue:

english

Fichier:

PDF, 608 KB

english, 1993

12

Interpretation of carbonyl stretching band intensities in the infrared spectra: an ab initio MO study

Boris Galabov, Petia Bobadova-Parvanova, Todor Dudev

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 183 KB

english, 1997

13

Molecular geometry, vibrational frequencies, infrared intensities and CN effective bond charges in a series of simple nitrile compounds: HF/6–31+G(d,p) molecular orbital study

Todor Dudev, Petia Bobadova-Parvanova, Daniela Pencheva, Boris Galabov

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 531 KB

english, 1997

14

Ab initio calculations of Raman intensity parameters and geometry of polyynes and polyynenitriles

Todor Dudev, Boris Galabov

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

1997

Langue:

english

Fichier:

PDF, 556 KB

english, 1997

15

Infrared spectra of Langmuir—Blodgett multilayers of docosylammonium phosphate

Angelina Angelova, Jordan G. Petrov, Todor Dudev, Boris Galabov

Journal:

Colloids and Surfaces

Année:

1991

Langue:

english

Fichier:

PDF, 1.38 MB

english, 1991

16

Effective bond charges from experimental IR intensities

Boris Galabov, Todor Dudev, Sonya Ilieva

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

1995

Langue:

english

Fichier:

PDF, 626 KB

english, 1995

17

Interpretation of Raman intensities: effective induced bond charges from atomic polarizability tensors

Todor Dudev, Boris Galabov

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

1996

Langue:

english

Fichier:

PDF, 681 KB

english, 1996

18

The effect of metal binding on the characteristic infrared band intensities of ligands of biological interest

Todor Dudev, Carmay Lim

Journal:

Journal of Molecular Structure

Année:

2012

Langue:

english

Fichier:

PDF, 416 KB

english, 2012

19

Factors Controlling the Mechanism of NAD + Non-Redox Reactions

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2010

Langue:

english

Fichier:

PDF, 4.81 MB

english, 2010

20

A Combined Experimental and Theoretical Study of Divalent Metal Ion Selectivity and Function in Proteins: Application to E. coli Ribonuclease H1

Babu, C. Satheesan, Dudev, Todor, Casareno, R., Cowan, J. A., Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 473 KB

english, 2003

21

Effect of Carboxylate-Binding Mode on Metal Binding/Selectivity and Function in Proteins

Dudev, Todor, Lim, Carmay

Journal:

Accounts of Chemical Research

Année:

2007

Langue:

english

Fichier:

PDF, 487 KB

english, 2007

22

Ring Strain Energies from ab Initio Calculations

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

1998

Langue:

english

Fichier:

PDF, 285 KB

english, 1998

23

Factors Governing the Na + vs K + Selectivity in Sodium Ion Channels

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2010

Langue:

english

Fichier:

PDF, 539 KB

english, 2010

24

Principles Governing Mg, Ca, and Zn Binding and Selectivity in Proteins

Dudev, Todor, Lim, Carmay

Journal:

Chemical Reviews

Année:

2003

Langue:

english

Fichier:

PDF, 372 KB

english, 2003

25

Tetrahedral vs Octahedral Zinc Complexes with Ligands of Biological Interest: A DFT/CDM Study

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2000

Langue:

english

Fichier:

PDF, 97 KB

english, 2000

26

Competition among Metal Ions for Protein Binding Sites: Determinants of Metal Ion Selectivity in Proteins

Dudev, Todor, Lim, Carmay

Journal:

Chemical Reviews

Année:

2014

Langue:

english

Fichier:

PDF, 5.03 MB

english, 2014

27

First−Second Shell Interactions in Metal Binding Sites in Proteins: A PDB Survey and DFT/CDM Calculations

Dudev, Todor, Lin,, Dudev, Minko, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 371 KB

english, 2003

28

A DFT/CDM Study of Metal−Carboxylate Interactions in Metalloproteins: Factors Governing the Maximum Number of Metal-Bound Carboxylates

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 383 KB

english, 2006

29

Factors Governing the Protonation State of Cysteines in Proteins: An Ab Initio/CDM Study

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 96 KB

english, 2002

30

Differential Role of the Protein Matrix on the Binding of a Catalytic Aspartate to Mg 2+ vs Ca 2+ : Application to Ribonuclease H

Babu, C. Satheesan, Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 2.73 MB

english, 2013

31

Competition between Protein Ligands and Cytoplasmic Inorganic Anions for the Metal Cation: A DFT/CDM Study

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 228 KB

english, 2006

32

Metal Selectivity in Metalloproteins: Zn 2+ vs Mg 2+

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 80 KB

english, 2001

33

Competition between Li + and Mg 2+ in Metalloproteins. Implications for Lithium Therapy

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 2.68 MB

english, 2011

34

Importance of Metal Hydration on the Selectivity of Mg 2+ versus Ca 2+ in Magnesium Ion Channels

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 2.43 MB

english, 2013

35

Modeling Zn 2+ Release From Metallothionein

Babu, C. Satheesan, Lee, Yu-Ming, Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2014

36

Oxyanion Selectivity in Sulfate and Molybdate Transport Proteins: An ab Initio/CDM Study

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 154 KB

english, 2004

37

Determinants of K + vs Na + Selectivity in Potassium Channels

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2009

Langue:

english

Fichier:

PDF, 2.42 MB

english, 2009

38

Competition among Ca 2+ , Mg 2+ , and Na + for Model Ion Channel Selectivity Filters: Determinants of Ion Selectivity

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 2.65 MB

english, 2012

39

Metal Binding in Proteins: The Effect of the Dielectric Medium

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2000

Langue:

english

Fichier:

PDF, 43 KB

english, 2000

40

Modeling Zn 2+ −Cysteinate Complexes in Proteins

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 75 KB

english, 2001

41

Mononuclear versus Binuclear Metal-Binding Sites: Metal-Binding Affinity and Selectivity from PDB Survey and DFT/CDM Calculations

Yang, Tsung-Ying, Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 234 KB

english, 2008

42

All-Electron Calculations of the Nucleation Structures in Metal-Induced Zinc-Finger Folding: Role of the Peptide Backbone

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2007

Langue:

english

Fichier:

PDF, 363 KB

english, 2007

43

Design, Synthesis, and SAR of Novel Carbapenem Antibiotics with High Stability to Xanthomonas m altophilia Oxyiminocephalosporinase Type II

Hakimelahi, Gholam H., Moosavi-Movahedi, Ali A., Tsay, Shwu-Chen, Tsai, Fu-Yuan, Wright, Jon D., Dudev, Todor, Hakimelahi, Shahram, Lim, Carmay

Journal:

Journal of Medicinal Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 183 KB

english, 2000

44

Factors Governing the Substitution of La 3+ for Ca 2+ and Mg 2+ in Metalloproteins: A DFT/CDM Study

Dudev, Todor, Chang, Li-Ying, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 389 KB

english, 2005

45

Incremental Binding Free Energies in Mg 2+ Complexes: A DFT Study

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 106 KB

english, 1999

46

Metal-Binding Affinity and Selectivity of Nonstandard Natural Amino Acid Residues from DFT/CDM Calculations

Dudev, Todor, Lim, Carmay

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 3.95 MB

english, 2009

47

Evolution of Eukaryotic Ion Channels: Principles Underlying the Conversion of Ca 2+ -Selective to Na + -Selective Channels

Dudev, Todor, Lim, Carmay

Journal:

Journal of the American Chemical Society

Année:

2014

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2014

48

Ion Selectivity Strategies of Sodium Channel Selectivity Filters

Dudev, Todor, Lim, Carmay

Journal:

Accounts of Chemical Research

Année:

2014

Langue:

english

Fichier:

PDF, 1.45 MB

english, 2014

49

Why voltage-gated Ca2+ and bacterial Na+ channels with the same EEEE motif in their selectivity filters confer opposite metal selectivity

Dudev, Todor, Lim, Carmay

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2012

50

Metal Binding and Selectivity in Zinc Proteins

Dudev, Todor, Lim, Carmay

Journal:

Journal of the Chinese Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 119 KB

english, 2003