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Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM study

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (23), p.15129-15136

2017

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Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities

Journal of molecular modeling, 2018-05, Vol.24 (5), p.114-9, Article 114

2018

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

Journal of the American Chemical Society, 2000-11, Vol.122 (45), p.11146-11153

2000

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Raman spectroscopy of carbon-containing particles

Vibrational spectroscopy, 2001-11, Vol.26 (2), p.179-186

2001

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

Chemical reviews, 2003-03, Vol.103 (3), p.773-788

2003

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

The journal of physical chemistry. B, 2006-02, Vol.110 (4), p.1889-1895

2006

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Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM studyElectronic supplementary information (ESI) available: Data for the performance of the M062X method in the calculation of mean metal-oxygen bond distances in complex with ligand resembling CDs. See DOI: 10.1039/c7cp01253e

2017-06

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

Journal of the American Chemical Society, 2003-03, Vol.125 (10), p.3168-3180

2003

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

The journal of physical chemistry. B, 2004-04, Vol.108 (14), p.4546-4557

2004

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

Journal of the American Chemical Society, 2006-02, Vol.128 (5), p.1553-1561

2006

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Ring Strain Energies from ab Initio Calculations

Journal of the American Chemical Society, 1998-05, Vol.120 (18), p.4450-4458

1998

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

Journal of the American Chemical Society, 2002-06, Vol.124 (23), p.6759-6766

2002

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Factors Governing the Substitution of La3+ for Ca2+ and Mg2+ in Metalloproteins: A DFT/CDM Study

Journal of the American Chemical Society, 2005-03, Vol.127 (11), p.4091-4103

2005

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Vibrational Intensities

1, 1996

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Metal Selectivity in Metalloproteins: Zn2+ vs Mg2

The journal of physical chemistry. B, 2001-05, Vol.105 (19), p.4446-4452

2001

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

Journal of the American Chemical Society, 1999-08, Vol.121 (33), p.7665-7673

1999

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

Journal of medicinal chemistry, 2000-10, Vol.43 (20), p.3632-3640

2000

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Vibrational Intensities.: Elsevier Science Inc [distributor]

1996

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

Journal of the American Chemical Society, 2004-08, Vol.126 (33), p.10296-10305

2004

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Modeling Zn2+−Cysteinate Complexes in Proteins

The journal of physical chemistry. B, 2001-11, Vol.105 (43), p.10709-10714

2001

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N–H stretching frequencies and the conformation of substituted ureas: an ab initio MO study

Journal of molecular structure, 1997-05, Vol.407 (1), p.47-51

1997

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Effective bond charges from infrared intensities in CH4, SiH4, GeH4 and SnH4

Journal of molecular structure, 2001-05, Vol.565-566, p.395-398

2001

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Metal Binding in Proteins: The Effect of the Dielectric Medium

The journal of physical chemistry. B, 2000-04, Vol.104 (15), p.3692-3694

2000

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

Journal of the American Chemical Society, 2003-08, Vol.125 (31), p.9318-9328

2003

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Effective bond charges from infrared and Raman intensities

Journal of molecular structure, 1997-06, Vol.408, p.57-62

1997

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Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM study

Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities

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

Raman spectroscopy of carbon-containing particles

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

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

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

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

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

Ring Strain Energies from ab Initio Calculations

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

Factors Governing the Substitution of La3+ for Ca2+ and Mg2+ in Metalloproteins: A DFT/CDM Study

Vibrational Intensities

Metal Selectivity in Metalloproteins: Zn2+ vs Mg2

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

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

Vibrational Intensities.: Elsevier Science Inc [distributor]

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

Modeling Zn2+−Cysteinate Complexes in Proteins

N–H stretching frequencies and the conformation of substituted ureas: an ab initio MO study

Effective bond charges from infrared intensities in CH4, SiH4, GeH4 and SnH4

Metal Binding in Proteins: The Effect of the Dielectric Medium

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

Effective bond charges from infrared and Raman intensities

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