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Article
Open AccessFormation of β-cyclodextrin complexes in an anhydrous environment
The formation of inclusion complexes of β-cyclodextrin was studied at the melting temperature of guest compounds by differential scanning calorimetry. The complexes of long-chain n-alkanes, polyaromatics, and org...
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Article
Open AccessNucleophilic properties of purine bases: inherent reactivity versus reaction conditions
In the present study, nucleophilic properties of adenine and guanine are examined by means of density functional theory. H+ is used as a model electrophile. Two modes of H+ attack on the bases are considered: on ...
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Article
Open AccessIntermediate electrostatic field for the elongation method
A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix...
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Article
Open AccessCharge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective
Charge sensitivity analysis (CSA) in force-field atoms resolution was applied to describe the mutual polarization of reactants as well as charge-transfer (CT) effects. An inclusion complex of β-cyclodextrin wi...
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Article
Open AccessGeneralized charge sensitivity analysis
Charge sensitivity analysis was originally introduced in the trivial-atom resolution. Here, we extend this resolution into force-field atoms. The AMBERff99 force-field resolution was employed. The effective el...
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Article
Geometry optimization for large systems by the elongation method
Geometry optimization using the elongation method is developed at the Hartree–Fock level of theory. The formalism of elongation energy gradient and its accuracy have been validated by model systems calculation...
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Article
Open AccessDFT studies of cation binding by β-cyclodextrin
Interactions of the β-cyclodextrin (β-CD) ligand with Na+, Cu+, Mg2+, Zn2+, and Al3+ cations were investigated using density functional theory modeling. The objective of this study was to give insight into the me...
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Article
Charge sensitivity analysis in force-field-atom resolution
Charge sensitivity analysis (CSA) was extended to AMBER force-field resolution. The effective electronegativity and hardness data were found using evolutionary algorithms. Four model hardness matrices based on...
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Article
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field
The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under...
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Article
Elongation cutoff technique: low-order scaling SCF method
The elongation cutoff technique at restricted Hartree-Fock (HF) level of theory in conventional type of calculations, i.e., with two electron integrals (TEI) stored on a disc, is presented for two model system...
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Article
Equalization equations in reactant resolution
The chemical system can be analyzed in different resolutions. The assumed resolution imposes a given partitioning of the system in physical or functional space. The most frequently explored are global, reactan...
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Chapter
Reactivity criteria in charge sensitivity analysis
The charge sensitivity analysis, based upon the hardness/softness concepts and the chemical potential (electronegativity) equalization principle established within the density functional theory, is used as a d...
