Search Results - "Nikolova, Valya"

Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding by Pereva, Stiliyana, Nikolova, Valya, Angelova, Silvia, Spassov, Tony, Dudev, Todor

“…Cyclodextrins (CDs) are native host systems with inherent ability to form inclusion complexes with various molecular entities, mostly hydrophobic substances…”
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Lanthanides as Calcium Mimetic Species in Calcium-Signaling/Buffering Proteins: The Effect of Lanthanide Type on the Ca2+/Ln3+ Competition by Nikolova, Valya, Kircheva, Nikoleta, Dobrev, Stefan, Angelova, Silvia, Dudev, Todor

“…Lanthanides, the 14 4f-block elements plus Lanthanum, have been extensively used to study the structure and biochemical properties of metalloproteins. The…”
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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 by Kircheva, Nikoleta, Dobrev, Stefan, Dasheva, Lyubima, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…With the emergence of host-guest systems, a novel branch of complexation chemistry has found wide application in industries such as food, pharmacy, medicine,…”
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N -Methyl- and N -Phenylpiperazine Functionalized Styryl Dyes Inside Cucurbiturils: Theoretical Assessment of the Factors Governing the Host-Guest Recognition by Kircheva, Nikoleta, Petkova, Vladislava, Dobrev, Stefan, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…The family of cucurbiturils (CBs), the unique pumpkin-shaped macrocycles, has received great attention over the past four decades owing to their remarkable…”
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Density Functional Theory Prediction of Laser Dyes-Cucurbit[7]uril Binding Affinities by Petkova, Vladislava, Dobrev, Stefan, Kircheva, Nikoleta, Nazarova, Dimana, Nedelchev, Lian, Nikolova, Valya, Dudev, Todor, Angelova, Silvia

“…Among a variety of diverse host molecules distinguished by specific characteristics, the cucurbit[n]uril (CB) family stands out, being widely known for the…”
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Deciphering the mechanism of γ-cyclodextrin's hydrophobic cavity hydration: an integrated experimental and theoretical study by Pereva, Stiliyana, Dobrev, Stefan, Sarafska, Tsveta, Nikolova, Valya, Angelova, Silvia, Spassov, Tony, Dudev, Todor

“…Cyclodextrins (CDs) are host systems with inherent capability for inclusion complex formation with various molecular entities, mostly hydrophobic substances…”
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Complexation of trivalent metal cations (Al 3+ , Ga 3+ , In 3+ , La 3+ , Lu 3+ ) to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host-guest recognition by Koleva, Iskra Z, Dobrev, Stefan, Kircheva, Nikoleta, Dasheva, Lyubima, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…Cucurbiturils (CBs), the pumpkin-shaped macrocycles, are suitable hosts for an array of neutral and cationic species. A plethora of host-guest complexes…”
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Naphthalimide-Based Amphiphiles: Synthesis and DFT Studies of the Aggregation and Interaction of a Simplified Model System with Water Molecules by Petkova, Vladislava, Anastasova, Denitsa, Dobrev, Stefan, Mutovska, Monika, Kircheva, Nikoleta, Nikolova, Valya, Kolev, Spas D, Stoyanov, Stanimir, Zagranyarski, Yulian, Dudev, Todor, Angelova, Silvia

“…Systems containing amphiphilic/pathic molecules have the tremendous capacity to self-assemble under appropriate conditions to form morphologies with…”
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Cu + /Ag + Competition in Type I Copper Proteins (T1Cu) by Kircheva, Nikoleta, Angelova, Silvia, Dobrev, Stefan, Petkova, Vladislava, Nikolova, Valya, Dudev, Todor

“…Due to the similarity in the basic coordination behavior of their mono-charged cations, silver biochemistry is known to be linked to that of copper in…”
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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 by Nikolova, Valya K, Kirkova, Cristina V, Angelova, Silvia E, Dudev, Todor M

“…The molecular recognition in aqueous solution is extremely important because most biological processes occur in aqueous solution. Water-soluble members of the…”
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Strontium Binding to α-Parvalbumin, a Canonical Calcium-Binding Protein of the “EF-Hand” Family by Vologzhannikova, Alisa A., Shevelyova, Marina P., Kazakov, Alexey S., Sokolov, Andrey S., Borisova, Nadezhda I., Permyakov, Eugene A., Kircheva, Nikoleta, Nikolova, Valya, Dudev, Todor, Permyakov, Sergei E.

“…Strontium salts are used for treatment of osteoporosis and bone cancer, but their impact on calcium-mediated physiological processes remains obscure. To…”
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Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances by Galabov, Boris, Ilieva, Sonia, Cheshmedzhieva, Diana, Nikolova, Valya, Popov, Vassil A, Hadjieva, Boriana, Schaefer, Henry F

“…Recent advances in quantifying nucleophilic reactivities in chemical reactions and intermolecular interactions of aromatic molecules are reviewed. This survey…”
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Effects of structural variations on the hydrogen bond pairing between adenine derivatives and thymine by Nikolova, Valya, Galabov, Boris

“…The hydrogen bonding between substituted adenines and thymine was investigated by density functional theory computations at the B3LYP/6-311+G(2d,2p) level. The…”
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Theoretical Insight into the Phosphate-Targeted Silver’s Antibacterial Action: Differentiation between Gram (+) and Gram (−) Bacteria by Kircheva, Nikoleta, Dobrev, Stefan, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…Although silver is one of the first metals finding broad applications in everyday life, specific key points of the intimate mechanism of its…”
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Zinc and Its Critical Role in Retinitis pigmentosa: Insights from DFT/SMD Calculations by Kircheva, Nikoleta, Dobrev, Stefan, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…Metal cations are required for the proper function of a great amount of biological processes, as they are indispensable cofactors participating in up to 40% of…”
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α‑Cyclodextrin: How Effectively Can Its Hydrophobic Cavity Be Hydrated? by Angelova, Silvia, Nikolova, Valya, Pereva, Stiliyana, Spassov, Tony, Dudev, Todor

“…Cyclodextrins (CDs) are among the most widely used native host systems with ability to form inclusion complexes with various molecular objects. This ability is…”
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Lanthanides as Calcium Mimetic Species in Calcium-Signaling/Buffering Proteins: The Effect of Lanthanide Type on the Ca[sup.2+]/Ln[sup.3+] Competition by Nikolova, Valya, Kircheva, Nikoleta, Dobrev, Stefan, Angelova, Silvia, Dudev, Todor

“…Lanthanides, the 14 4f-block elements plus Lanthanum, have been extensively used to study the structure and biochemical properties of metalloproteins. The…”
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Implementation of Three Gallium-Based Complexes in the “Trojan Horse” Antibacterial Strategy against A. baumannii: A DFT Approach by Kircheva, Nikoleta, Dobrev, Stefan, Nikolova, Valya, Yocheva, Lyubima, Angelova, Silvia, Dudev, Todor

“…Microorganisms of the ESKAPE group pose an enormous threat to human well-being, thus requiring a multidisciplinary approach for discovering novel drugs that…”
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Density Functional Theory Prediction of Laser Dyes-Cucurbit7uril Binding Affinities by Petkova, Vladislava, Dobrev, Stefan, Kircheva, Nikoleta, Nazarova, Dimana, Nedelchev, Lian, Nikolova, Valya, Dudev, Todor, Angelova, Silvia

“…Among a variety of diverse host molecules distinguished by specific characteristics, the cucurbit[n]uril (CB) family stands out, being widely known for the…”
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IN/I-Methyl- and IN/I-Phenylpiperazine Functionalized Styryl Dyes Inside Cucurbiturils: Theoretical Assessment of the Factors Governing the Host–Guest Recognition by Kircheva, Nikoleta, Petkova, Vladislava, Dobrev, Stefan, Nikolova, Valya, Angelova, Silvia, Dudev, Todor

“…The family of cucurbiturils (CBs), the unique pumpkin-shaped macrocycles, has received great attention over the past four decades owing to their remarkable…”
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