T. Dudev

发表

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

C. Lim, T. Dudev, 2012 .

Metal Binding and Selectivity in Zinc Proteins

C. Lim, T. Dudev, 2003 .

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

T. Dudev, B. Galabov, 1996 .

Competition among metal ions for protein binding sites: determinants of metal ion selectivity in proteins.

C. Lim, T. Dudev, 2014, Chemical reviews.

Zinc and Its Critical Role in Retinitis pigmentosa: Insights from DFT/SMD Calculations.

N. Kircheva, T. Dudev, S. Angelova, 2020, Inorganic chemistry.

Metal binding affinity and selectivity in metalloproteins: insights from computational studies.

C. Lim, T. Dudev, 2008, Annual review of biophysics.

Ion selectivity strategies of sodium channel selectivity filters.

C. Lim, T. Dudev, 2014, Accounts of chemical research.

Factors governing the Na(+) vs K(+) selectivity in sodium ion channels.

C. Lim, T. Dudev, 2010, Journal of the American Chemical Society.

Determinants of K+ vs Na+ selectivity in potassium channels.

Carmay Lim, Todor Dudev, C. Lim, 2009, Journal of the American Chemical Society.

Strontium Binding to α-Parvalbumin, a Canonical Calcium-Binding Protein of the “EF-Hand” Family

A. S. Kazakov, E. Permyakov, N. Kircheva, 2021, Biomolecules.

Raman and infrared study of amorphous SeTe/CdSe superlattices

T. Dudev, R. Ionov, 1992 .

Factors governing the protonation state of cysteines in proteins: an Ab initio/CDM study.

Carmay Lim, Todor Dudev, C. Lim, 2002, Journal of the American Chemical Society.

Inclusion complexes of ibuprofen and β-cyclodextrin: Supramolecular structure and stability

T. Dudev, T. Spassov, S. Angelova, 2020 .

Interpretation and prediction of vibrational intensities in infrared spectra: fluorinated methanes

W. J. Orville-Thomas, T. Dudev, B. Galabov, 1986 .

How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations.

T. Dudev, S. Ilieva, L. Doudeva, 2018, Physical chemistry chemical physics : PCCP.

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

C. Lim, T. Dudev, J. Cowan, 1999 .

Evolution of eukaryotic ion channels: principles underlying the conversion of Ca²⁺-selective to Na⁺-selective channels.

C. Lim, T. Dudev, 2014, Journal of the American Chemical Society.

Calcium in Signaling: Its Specificity and Vulnerabilities toward Biogenic and Abiogenic Metal Ions.

C. Lim, Cédric Grauffel, T. Dudev, 2021, The journal of physical chemistry. B.

Factors governing the metal coordination number in metal complexes from Cambridge Structural Database analyses.

C. Lim, T. Dudev, Minko Dudev, 2006, The journal of physical chemistry. B.

How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study

T. Dudev, L. Doudeva, 2017, Journal of Molecular Modeling.

Determinants of Fe2+ over M2+ (M = Mg, Mn, Zn) Selectivity in Non-Heme Iron Proteins.

T. Dudev, V. Nikolova, 2016, Inorganic chemistry.

Theoretical Insight into the Phosphate-Targeted Silver's Antibacterial Action: Differentiation between Gram (+) and Gram (-) Bacteria.

N. Kircheva, T. Dudev, S. Angelova, 2022, Inorganic chemistry.

A DFT/PCM Study on the Affinity of Salinomycin to Bind Monovalent Metal Cations

T. Dudev, Ivayla N. Pantcheva, D. Cheshmedzhieva, 2022, Molecules.

Ca2+/Sr2+ Selectivity in Calcium-Sensing Receptor (CaSR): Implications for Strontium’s Anti-Osteoporosis Effect

E. Permyakov, T. Dudev, S. Permyakov, 2021, Biomolecules.

Metal Affinity/Selectivity of Monophosphate-Containing Signaling/Lipid Molecules.

C. Lim, Cédric Grauffel, T. Dudev, 2021, Journal of chemical theory and computation.

How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins.

T. Dudev, O. Castaño, L. Frutos, 2020, Metallomics : integrated biometal science.

Complexation of biologically essential (mono- and divalent) metal cations to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host–guest recognition

N. Kircheva, T. Dudev, S. Angelova, 2020, RSC advances.

Factors governing the competition between group IA and IB cations for monensin A: a DFT/PCM study

T. Dudev, Ivayla N. Pantcheva, D. Cheshmedzhieva, 2020, RSC advances.

Gallium as an Antibacterial Agent: A DFT/SMD Study of the Ga3+/Fe3+ Competition for Binding Bacterial Siderophores.

N. Kircheva, T. Dudev, 2020, Inorganic chemistry.

Host–guest interactions between p-sulfonatocalix[4]arene and p-sulfonatothiacalix[4]arene and group IA, IIA and f-block metal cations: a DFT/SMD study

T. Dudev, S. Angelova, V. Nikolova, 2019, Beilstein journal of organic chemistry.

α-Cyclodextrin: How Effectively Can Its Hydrophobic Cavity Be Hydrated?

T. Dudev, T. Spassov, S. Angelova, 2017, The journal of physical chemistry. B.

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

T. Dudev, S. Angelova, V. Nikolova, 2017, Physical chemistry chemical physics : PCCP.

Free and Bound Therapeutic Lithium in Brain Signaling.

C. Lim, Cédric Grauffel, T. Dudev, 2019, Accounts of chemical research.

Factors governing the affinity and selectivity of histone deacetylase inhibitors for the HDAC8 enzyme active site: Implications for anticancer therapy

T. Dudev, D. Cheshmedzhieva, N. Toshev, 2020, Journal of Physical Organic Chemistry.

Gallium as a Therapeutic Agent: A Thermodynamic Evaluation of the Competition between Ga(3+) and Fe(3+) Ions in Metalloproteins.

T. Dudev, S. Angelova, V. Nikolova, 2016, The journal of physical chemistry. B.

Rotational contributions to polarizability derivatives from Raman spectra

T. Dudev, B. Galabov, 1993 .

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

T. Dudev, D. Cheshmedzhieva, O. Petrov, 2018, Journal of Molecular Modeling.

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

K. Sargsyan, C. Lim, Cédric Grauffel, 2016, The journal of physical chemistry. B.

Wnt and lithium: a common destiny in the therapy of nervous system pathologies?

T. Dudev, D. Meffre, C. Massaad, 2014, Cellular and Molecular Life Sciences.

Halide anion solvation and recognition by bambusurils: A DFT study

T. Dudev, S. Angelova, D. Damyanov, 2021 .

Host-guest complexation of cucurbit[7]uril and cucurbit[8]uril with the antimuscarinic drugs tropicamide and atropine.

N. Kircheva, T. Dudev, S. Angelova, 2022, Journal of molecular graphics & modelling.

A DFT/CDM Study of metal-carboxylate interactions in metalloproteins: factors governing the maximum number of metal-bound carboxylates.

C. Lim, T. Dudev, 2006, Journal of the American Chemical Society.

Factors Governing the Host-Guest Interactions between IIA/IIB Group Metal Cations and α-Cyclodextrin: A DFT/CDM Study.

T. Dudev, S. Angelova, N. Molla, 2017, Inorganic chemistry.

Competition between Ag+ and Ni2+ in nickel enzymes: Implications for the Ag+ antibacterial activity

N. Kircheva, T. Dudev, S. Angelova, 2022, Comput. Biol. Chem..

Ring Strain Energies from ab Initio Calculations

C. Lim, T. Dudev, 1998 .

Principles governing Mg, Ca, and Zn binding and selectivity in proteins.

Carmay Lim, Todor Dudev, C. Lim, 2003, Chemical reviews.

Incremental Binding Free Energies in Mg2+ Complexes: A DFT Study

C. Lim, T. Dudev, 1999 .

First-second shell interactions in metal binding sites in proteins: a PDB survey and DFT/CDM calculations.

Minko Dudev, Carmay Lim, Todor Dudev, 2003, Journal of the American Chemical Society.

1H AND 13C NMR STUDY AND AM1 CALCULATIONS OF SOME AZOBENZENES AND N-BENZYLIDENEANILINES: EFFECT OF SUBSTITUENTS ON THE MOLECULAR PLANARITY

T. Dudev, I. Wawer, Vera Koleva, 1997 .

Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding

T. Dudev, T. Spassov, S. Angelova, 2019, Beilstein journal of organic chemistry.

Cyclodextrin-Based Solid-Gas Clathrates.

S. Stoyanov, T. Dudev, T. Spassov, 2015, Journal of agricultural and food chemistry.

How Pb2+ Binds and Modulates Properties of Ca2+-Signaling Proteins.

C. Lim, Cédric Grauffel, T. Dudev, 2018, Inorganic chemistry.

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

T. Dudev, B. Galabov, B. Hadjieva, 1997 .

Oxyanion selectivity in sulfate and molybdate transport proteins: an ab initio/CDM study.

C. Lim, T. Dudev, 2004, Journal of the American Chemical Society.

Why Cellular Di/Triphosphates Preferably Bind Mg2+ and not Ca2.

C. Lim, Cédric Grauffel, T. Dudev, 2019, Journal of chemical theory and computation.

Quantum‐chemistry based calibration of the alkali metal cation series (Li+Cs+) for large‐scale polarizable molecular mechanics/dynamics simulations

Nohad Gresh, Markus Meuwly, Jean-Philip Piquemal, 2015, J. Comput. Chem..

Differential role of the protein matrix on the binding of a catalytic aspartate to Mg2+ vs Ca2+: application to ribonuclease H.

C. Lim, T. Dudev, C. S. Babu, 2013, Journal of the American Chemical Society.

How First Shell-Second Shell Interactions and Metal Substitution Modulate Protein Function.

C. Lim, T. Dudev, K. Mazmanian, 2018, Inorganic chemistry.

How Theoretical Evaluations Can Generate Guidelines for Designing/Engineering Metalloproteins with Desired Metal Affinity and Selectivity

T. Dudev, 2022, Molecules.

Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity

T. Dudev, L. Doudeva, D. Cheshmedzhieva, 2018, Journal of Molecular Modeling.

Transient resonance coherent anti-Stokes Raman scattering spectra of ion radicals of all-trans-1,4-diphenyl-1,3-butadiene

T. Dudev, N. Akamatsu, C. Hirose, 1991 .

Photoionization of diphenylhexatriene and diphenylbutadiene ion radicals in various polar solvents by using time-resolved resonance CARS

T. Dudev, C. Hirose, T. Kamisuki, 1991 .

Infrared and NMR study of some 2-styrylindolium dyes

T. Dudev, S. Metsov, Vera Koleva, 1995 .

Transient Resonance Coherent Anti-Stokes Raman Scattering Spectra of Ion Radicals of all-trans-1,4-Diphenyl-1,3-butadiene.

T. Dudev, N. Akamatsu, C. Hirose, 1991 .

Synthesis, Photophysical Characterization, and Sensor Activity of New 1,8-Naphthalimide Derivatives

Stanimir Stojanov, Diana Cheshmedzhieva, Todor Dudev, 2020, Sensors.

Competition among Ca2+, Mg2+, and Na+ for model ion channel selectivity filters: determinants of ion selectivity.

C. Lim, T. Dudev, 2012, The journal of physical chemistry. B.

Relationship Between Infrared Intensity Theories: Electro-Optical Parameters And Bond Polar Parameters

Boris Galabov, Todor Dudev, T. Dudev, 1989, Other Conferences.

Importance of metal hydration on the selectivity of Mg2+ versus Ca2+ in magnesium ion channels.

C. Lim, T. Dudev, 2013, Journal of the American Chemical Society.

Metal-binding affinity and selectivity of nonstandard natural amino acid residues from DFT/CDM calculations.

C. Lim, T. Dudev, 2009, The journal of physical chemistry. B.

Factors controlling the selectivity for Na(+) over Mg(2+) in sodium transporters and enzymes.

C. Lim, T. Dudev, K. Mazmanian, 2016, Physical chemistry chemical physics : PCCP.

Selectivity Mechanism of the Voltage-gated Proton Channel, HV1

C. Lim, T. Dudev, T. DeCoursey, 2015, Scientific Reports.

Electric field influence on the helical structure of peptides: insights from DFT/PCM computations.

T. Dudev, S. Ilieva, D. Cheshmedzhieva, 2019, Physical chemistry chemical physics : PCCP.

Competition between abiogenic and biogenic metal cations in biological systems: Mechanisms of gallium's anticancer and antibacterial effect.

N. Kircheva, T. Dudev, 2020, Journal of inorganic biochemistry.

Raman spectroscopy of carbon-containing particles

N. Siddique, T. Dudev, J. Sloan, 2001 .

Divalent metal ions binding to lactose: a DFT computational study

T. Dudev, S. Angelova, V. Nikolova, 2018 .

Novel Insights Into Gallium's Mechanism of Therapeutic Action: a DFT/PCM Study of the Interaction Between Ga3+ and Ribonucleotide Reductase Substrates.

N. Kircheva, T. Dudev, 2019, The journal of physical chemistry. B.

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

T. Dudev, B. Galabov, J. Durig, 2001 .

Interpretation of infrared intensities of some simple hydrides

W. J. Orville-Thomas, T. Dudev, B. Galabov, 1987 .

Effective bond charges from experimental IR intensities

T. Dudev, B. Galabov, S. Ilieva, 1995 .

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

T. Dudev, B. Galabov, P. Bobadova-Parvanova, 1997 .

Vibrational intensity analysis of 1,2-dichloroethane and 1-chloropropane

T. Dudev, B. Galabov, J. Durig, 1992 .

Factors controlling the mechanism of NAD(+) non-redox reactions.

C. Lim, T. Dudev, 2010, Journal of the American Chemical Society.

Metal-Assisted Complexation of Fluorogenic Dyes by Cucurbit[7]uril and Cucurbit[8]uril: A DFT Evaluation of the Key Factors Governing the Host–Guest Recognition

N. Kircheva, T. Dudev, S. Angelova, 2023, Molecules.

Effective bond charges from infrared intensities: ab initio calculations

T. Dudev, B. Galabov, J. Durig, 1996 .

CREATION OF INTENSITY THEORY IN VIBRATIONAL SPECTROSCOPY : KEY ROLE OF AB INITIO QUANTUM MECHANICAL CALCULATIONS

T. Dudev, B. Galabov, J. Durig, 1998 .

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

T. Dudev, B. Galabov, D. Pencheva, 1997 .

Effective bond charges from infrared and Raman intensities

T. Dudev, B. Galabov, S. Ilieva, 1997 .

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

T. Dudev, B. Galabov, S. Ilieva, 1993 .

Cu+/Ag+ Competition in Type I Copper Proteins (T1Cu)

N. Kircheva, T. Dudev, S. Angelova, 2023, Biomolecules.

Holo-chromodulin: Competition between the native Cr3+ and other biogenic cations (Fe3+, Fe2+, Mg2+ and Zn2+) for the binding sites.

N. Kircheva, T. Dudev, Nikolai Toshev, 2022, Metallomics : integrated biometal science.

How Native and Non-Native Cations Bind and Modulate the Properties of GTP/ATP.

C. Lim, S. Hsu, Cédric Grauffel, 2018, Journal of Chemical Theory and Computation.

Competition between Li+ and Mg2+ in metalloproteins. Implications for lithium therapy.

Carmay Lim, Todor Dudev, C. Lim, 2011, Journal of the American Chemical Society.

Factors governing the substitution of La3+ for Ca2+ and Mg2+ in metalloproteins: a DFT/CDM study.

C. Lim, T. Dudev, Li-ying Chang, 2005, Journal of the American Chemical Society.

Lanthanides as Calcium Mimetic Species in Calcium-Signaling/Buffering Proteins: The Effect of Lanthanide Type on the Ca2+/Ln3+ Competition

N. Kircheva, T. Dudev, S. Angelova, 2023, International journal of molecular sciences.

How Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent

C. Lim, Cédric Grauffel, T. Dudev, 2017, Scientific Reports.

Influence of the Selectivity Filter Properties on Proton Selectivity in the Influenza A M2 Channel.

C. Lim, Cédric Grauffel, T. Dudev, 2016, Journal of the American Chemical Society.

Ion Selectivity in the Selectivity Filters of Acid-Sensing Ion Channels

C. Lim, T. Dudev, 2015, Scientific Reports.

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

C. Lim, T. Dudev, 2012, Physical chemistry chemical physics : PCCP.

Effect of carboxylate-binding mode on metal binding/selectivity and function in proteins.

Carmay Lim, Todor Dudev, C. Lim, 2007, Accounts of chemical research.

Trinuclear Calcium Site in the C2 Domain of PKCα/γ Is Prone to Lithium Attack

C. Lim, Cédric Grauffel, T. Dudev, 2021, ACS omega.

A combined experimental and theoretical study of divalent metal ion selectivity and function in proteins: application to E. coli ribonuclease H1.

Carmay Lim, Todor Dudev, C. Lim, 2003, Journal of the American Chemical Society.

Electrostatic interactions - key determinants of the metal selectivity in La3+ and Ca2+ binding proteins.

N. Kircheva, T. Dudev, S. Angelova, 2023, Physical chemistry chemical physics : PCCP.

Protein Ca2+-Sites Prone to Sr2+ Substitution: Implications for Strontium Therapy.

C. Lim, Cédric Grauffel, T. Dudev, 2023, The journal of physical chemistry. B.

Infrared spectra of Langmuir—Blodgett multilayers of docosylammonium phosphate

A. Angelova, T. Dudev, B. Galabov, 1991 .

Modeling Zn²⁺ release from metallothionein.

C. Lim, T. Dudev, C. S. Babu, 2014, The journal of physical chemistry. A.

Mononuclear versus binuclear metal-binding sites: metal-binding affinity and selectivity from PDB survey and DFT/CDM calculations.

Carmay Lim, Todor Dudev, C. Lim, 2008, Journal of the American Chemical Society.

Wnt and lithium: a common destiny in the therapy of nervous system pathologies?

T. Dudev, D. Meffre, C. Massaad, 2013, Cellular and Molecular Life Sciences.

Metal Binding in Proteins: The Effect of the Dielectric Medium

C. Lim, T. Dudev, 2000 .

Modeling Zn²⁺ release from metallothionein.

C. Lim, T. Dudev, C. S. Babu, 2014, The journal of physical chemistry. A.

All-electron calculations of the nucleation structures in metal-induced zinc-finger folding: role of the Peptide backbone.

C. Lim, T. Dudev, 2007, Journal of the American Chemical Society.

Potassium Versus Sodium Selectivity in Monovalent Ion Channel Selectivity Filters.

C. Lim, T. Dudev, 2016, Metal ions in life sciences.

Competition among metal ions for protein binding sites: determinants of metal ion selectivity in proteins.

C. Lim, T. Dudev, 2014, Chemical reviews.

Interpretation and prediction of vibrational absorption intensities: methylethyl ether and diethyl ether

H. V. Phan, T. Dudev, B. Galabov, 1993 .

AB INITIO CALCULATIONS OF RAMAN INTENSITY PARAMETERS AND GEOMETRY OF POLYYNES AND POLYYNENITRILES

T. Dudev, B. Galabov, 1997 .

Predicted infrared intensities of diacetylene and 1,3-pentadiyne

W. J. Orville-Thomas, T. Dudev, B. Galabov, 1986 .

Enhanced Solubility of Ibuprofen by Complexation with β-Cyclodextrin and Citric Acid

T. Dudev, Tsveta Sarafska, Tony Spassov, 2024, Molecules.