Search Results - "Korchowiec, Jacek"

Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations by Stachowicz-Kuśnierz, Anna, Korchowiec, Beata, Korchowiec, Jacek

“…The behavior of four drugs from the family of nucleoside analog reverse-transcriptase inhibitors (zalcitabine, stavudine, didanosine, and apricitabine) in a…”
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Insights into Transfer of Supramolecular Doxorubicin/Congo Red Aggregates through Phospholipid Membranes by Stachowicz-Kuśnierz, Anna, Rychlik, Paulina, Korchowiec, Jacek, Korchowiec, Beata

“…Doxorubicin (DOX) is a commonly used chemotherapeutic drug, from the anthracycline class, which is genotoxic to neoplastic cells via a DNA intercalation…”
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The Molecular Bases of the Interaction between a Saponin from the Roots of Gypsophila paniculata L. and Model Lipid Membranes by Korchowiec, Beata, Korchowiec, Jacek, Kwiecińska, Klaudia, Gevrenova, Reneta, Bouguet-Bonnet, Sabine, Deng, Cheng, Henry, Max, Rogalska, Ewa

“…In view of the possible medical applications of saponins, the molecular structure of a GOTCAB saponin from the roots of L. was determined by NMR. The…”
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Congo Red as a Supramolecular Carrier System for Doxorubicin: An Approach to Understanding the Mechanism of Action by Kwiecińska, Klaudia, Stachowicz-Kuśnierz, Anna, Korchowiec, Beata, Roman, Maciej, Kwiatek, Wojciech M., Jagusiak, Anna, Roterman, Irena, Korchowiec, Jacek

“…The uptake and distribution of doxorubicin in the MCF7 line of breast-cancer cells were monitored by Raman measurements. It was demonstrated that…”
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The role of cholesterol in membrane activity of digitonin: Experimental and theoretical model studies by Korchowiec, Beata, Janikowska-Sagan, Maria, Kwiecińska, Klaudia, Stachowicz-Kuśnierz, Anna, Korchowiec, Jacek

“…Molecular insight into the digitonin-sterol interaction is essential for potential membrane-associated digitonin applications, including cancer treatment,…”
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Structure and Location of Protein Sites Binding Self-Associated Congo Red Molecules with Intercalated Drugs as Compact Ligands-Theoretical Studies by Magdalena, Ptak-Kaczor, Klaudia, Kwiecińska, Jacek, Korchowiec, Katarzyna, Chłopaś, Mateusz, Banach, Irena, Roterman, Anna, Jagusiak

“…In the search for new carriers capable of transporting toxic drugs to a target, particular attention has been devoted to supramolecular systems with a…”
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Intermediate Electrostatic Field for the Generalized Elongation Method by Liu, Kai, Korchowiec, Jacek, Aoki, Yuriko

“…An intermediate electrostatic field is introduced to improve the accuracy of fragment‐based quantum‐chemical computational methods by including long‐range…”
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Describing electron correlation effects in the framework of the elongation method--Elongation-MP2: Formalism, implementation and efficiency by Makowski, Marcin, Korchowiec, Jacek, Gu, Feng Long, Aoki, Yuriko

“…The extension of the elongation method into description of electron correlation effects at ab intio level is presented. The formalism and implementation of the…”
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Impact of Doxorubicin on Self-Organization of Congo Red: Quantum Chemical Calculations and Molecular Dynamics Simulations by Kwiecińska, Klaudia, Stachowicz-Kuśnierz, Anna, Jagusiak, Anna, Roterman, Irena, Korchowiec, Jacek

“…Quantum-chemical calculations and molecular dynamics simulation were applied to a model self-organization process of Congo red (CR) molecules in aqueous…”
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The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study by Korchowiec, Beata, Orlof, Monika, Sautrey, Guillaume, Ben Salem, Adel, Korchowiec, Jacek, Regnouf-de-Vains, Jean-Bernard, Rogalska, Ewa

“…The two new p-tert-butylcalix[4]arene derivatives described here bear one or two nalidixic acid arms linked to the lower calixarene rim via the quinolone…”
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Elongation cutoff technique at Kohn-Sham level of theory by Korchowiec, Jacek, de Silva, Piotr, Makowski, Marcin, Gu, Feng Long, Aoki, Yuriko

“…The elongation cutoff technique ELG/C belongs to fragmentation methods. It uses the concept of locality and takes into account the sparsity of Kohn–Sham (KS)…”
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Extracting information about chemical bonding from molecular electron densities via single exponential decay detector (SEDD) by de Silva, Piotr, Korchowiec, Jacek, Nirmal, Ram J S, Wesolowski, Tomasz A

“…The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13,…”
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Intermediate electrostatic field for the elongation method by Kuźniarowicz, Piotr, Liu, Kai, Aoki, Yuriko, Gu, Feng Long, Stachowicz, Anna, Korchowiec, Jacek

“…A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted…”
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Ab initio calculations of F-H-Br system with linear geometry by Babyuk, Dmytro, Korchowiec, Jacek, Motovylina, Yaryna

“…Two potential energy surfaces 1 2A1 and 1 2B1 for linear geometry of F-H-Br system have been computed with aug-cc-pVQZ basis set using dynamically weighted…”
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Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations by Piotr de Silva, Marcin Makowski, Jacek Korchowiec

“…We have recently generalized the method for localizing orbitals on a set of predefined molecular fragments [Phys. Chem. Chem. Phys. 2012, 14, 546]. The…”
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Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field by Orimoto, Yuuichi, Gu, Feng Long, Korchowiec, Jacek, Imamura, Akira, Aoki, Yuriko

“…The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl…”
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Role of charge-transfer effects in regioselectivity by Korchowiec, Jacek

“…The energy‐partitioning scheme was used to study the regioselectivity problem. As a model system, Diels–Adler (DA) reaction was considered. It is shown that…”
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Elongation method at restricted open-shell Hartree-Fock level of theory by Korchowiec, Jacek, Gu, Feng Long, Aoki, Yuriko

“…Elongation and cutoff elongation methods are described at the restricted open‐shell Hartree–Fock (ROHF) level of theory. Test calculations are performed for…”
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Equalization equations in reactant resolution by Korchowiec, Jacek

“…The chemical system can be analyzed in different resolutions. The assumed resolution imposes a given partitioning of the system in physical or functional…”
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The lung surfactant activity probed with molecular dynamics simulations by Stachowicz-Kuśnierz, Anna, Korchowiec, Beata, Rogalska, Ewa, Korchowiec, Jacek

“…The surface of pulmonary alveolar subphase is covered with a mixture of lipids and proteins. This lung surfactant plays a crucial role in lung functioning. It…”
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