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Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6273

2023

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Insights into Transfer of Supramolecular Doxorubicin/Congo Red Aggregates through Phospholipid Membranes

Molecules (Basel, Switzerland), 2024-05, Vol.29 (11), p.2567

2024

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The Molecular Bases of the Interaction between a Saponin from the Roots of Gypsophila paniculata L. and Model Lipid Membranes

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3397

2022

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Congo Red as a Supramolecular Carrier System for Doxorubicin: An Approach to Understanding the Mechanism of Action

International journal of molecular sciences, 2022-08, Vol.23 (16), p.8935

2022

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The role of cholesterol in membrane activity of digitonin: Experimental and theoretical model studies

Journal of molecular liquids, 2021-02, Vol.323, p.114598, Article 114598

2021

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Structure and Location of Protein Sites Binding Self-Associated Congo Red Molecules with Intercalated Drugs as Compact Ligands-Theoretical Studies

Biomolecules (Basel, Switzerland), 2021-03, Vol.11 (4), p.501

2021

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Atomic shell structure from the Single-Exponential Decay Detector

The Journal of chemical physics, 2014-04, Vol.140 (16), p.164301-164301

2014

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Intermediate Electrostatic Field for the Generalized Elongation Method

Chemphyschem, 2015-05, Vol.16 (7), p.1551-1556

2015

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A new localization scheme for the elongation method

The Journal of chemical physics, 2004-12, Vol.121 (21), p.10385-10391

2004

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Describing electron correlation effects in the framework of the elongation method--Elongation-MP2: Formalism, implementation and efficiency

Journal of computational chemistry, 2010-06, Vol.31 (8), p.1733-1740

2010

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Impact of Doxorubicin on Self-Organization of Congo Red: Quantum Chemical Calculations and Molecular Dynamics Simulations

ACS omega, 2020-08, Vol.5 (31), p.19377-19384

2020

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The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

The journal of physical chemistry. B, 2010-08, Vol.114 (32), p.10427-10435

2010

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Elongation cutoff technique at Kohn-Sham level of theory

International journal of quantum chemistry, 2010-10, Vol.110 (12), p.2130-2139

2010

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Extracting information about chemical bonding from molecular electron densities via single exponential decay detector (SEDD)

Chimia, 2013-01, Vol.67 (4), p.253

2013

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Intermediate electrostatic field for the elongation method

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2277-2277, Article 2277

2014

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Ab initio calculations of F-H-Br system with linear geometry

Current chemistry letters, 2016, Vol.5 (1), p.1-6

2016

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The lung surfactant activity probed with molecular dynamics simulations

Advances in colloid and interface science, 2022-06, Vol.304, p.102659-102659, Article 102659

2022

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Role of charge-transfer effects in regioselectivity

International journal of quantum chemistry, 2005, Vol.101 (6), p.714-721

Korchowiec, Jacek

2005

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Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

Chimia, 2012-01, Vol.66 (4), p.178

2012

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Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

Theoretical chemistry accounts, 2010-03, Vol.125 (3-6), p.493-501

2010

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Lung surfactant monolayer – A good natural barrier against dibenzo-p-dioxins

Chemosphere (Oxford), 2020-02, Vol.240, p.124850-124850, Article 124850

2020

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Experimental and computational studies of gliclazide inclusion complexes with β-cyclodextrin

Journal of molecular structure, 2024-01, Vol.1295, p.136645, Article 136645

2024

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Chemometrics as a valuable tool for evaluating interactions between antiretroviral drugs and food

British journal of clinical pharmacology, 2023-10, Vol.89 (10), p.2977-2991

2023

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Mixed DPPC/POPC Monolayers: All-atom Molecular Dynamics Simulations and Langmuir Monolayer Experiments

Biochimica et biophysica acta, 2016-12, Vol.1858 (12), p.3120-3130

2016

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Charge distributions for molecular dynamics simulations from self‐consistent polarization method

Journal of computational chemistry, 2020-11, Vol.41 (30), p.2591-2597

2020

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Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations

Insights into Transfer of Supramolecular Doxorubicin/Congo Red Aggregates through Phospholipid Membranes

The Molecular Bases of the Interaction between a Saponin from the Roots of Gypsophila paniculata L. and Model Lipid Membranes

Congo Red as a Supramolecular Carrier System for Doxorubicin: An Approach to Understanding the Mechanism of Action

The role of cholesterol in membrane activity of digitonin: Experimental and theoretical model studies

Structure and Location of Protein Sites Binding Self-Associated Congo Red Molecules with Intercalated Drugs as Compact Ligands-Theoretical Studies

Atomic shell structure from the Single-Exponential Decay Detector

Intermediate Electrostatic Field for the Generalized Elongation Method

A new localization scheme for the elongation method

Describing electron correlation effects in the framework of the elongation method--Elongation-MP2: Formalism, implementation and efficiency

Impact of Doxorubicin on Self-Organization of Congo Red: Quantum Chemical Calculations and Molecular Dynamics Simulations

The Mechanism of Metal Cation Binding in Two Nalidixate Calixarene Conjugates. A Langmuir Film and Molecular Modeling Study

Elongation cutoff technique at Kohn-Sham level of theory

Extracting information about chemical bonding from molecular electron densities via single exponential decay detector (SEDD)

Intermediate electrostatic field for the elongation method

Ab initio calculations of F-H-Br system with linear geometry

The lung surfactant activity probed with molecular dynamics simulations

Role of charge-transfer effects in regioselectivity

Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

Lung surfactant monolayer – A good natural barrier against dibenzo-p-dioxins

Experimental and computational studies of gliclazide inclusion complexes with β-cyclodextrin

Chemometrics as a valuable tool for evaluating interactions between antiretroviral drugs and food

Mixed DPPC/POPC Monolayers: All-atom Molecular Dynamics Simulations and Langmuir Monolayer Experiments

Charge distributions for molecular dynamics simulations from self‐consistent polarization method

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