Search Results - "KOVALENKO ANDRIY" :: K.UTB vyhledávací portál

Loading…

Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials

by Kovalenko, Andriy
Published in Pure and applied chemistry (04.01.2013)

Get full text

Journal Article

Loading…

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

by Roy, Dipankar, Kovalenko, Andriy
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.05.2019)

Get full text

Journal Article

Loading…

Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory

by Roy, Dipankar, Kovalenko, Andriy
Published in International journal of molecular sciences (11.05.2021)

Get full text

Journal Article

Loading…

Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory

by Roy, Dipankar, Kovalenko, Andriy
Published in Molecules (Basel, Switzerland) (04.10.2022)

Get full text

Journal Article

Loading…

Evaluating performance of the approximate 3D-RISM-KH molecular solvation theory for solvation free energies in alkanes and alkane-water partition coefficients

by Roy, Dipankar, Kovalenko, Andriy
Published in Journal of molecular liquids (15.05.2023)

Get full text

Journal Article

Loading…

Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids

by Omelyan, Igor, Kovalenko, Andriy
Published in The Journal of chemical physics (07.12.2019)

Get more information

Journal Article

Loading…

Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”

by Kovalenko, Andriy, Neburchilov, Vladimir
Published in Journal of molecular modeling (01.02.2022)

Get full text

Journal Article

Loading…

Predicting Accurate Solvation Free Energy in n‑Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices

by Roy, Dipankar, Blinov, Nikolay, Kovalenko, Andriy
Published in The journal of physical chemistry. B (05.10.2017)

Get full text

Journal Article

Loading…

Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts

by Kovalenko, Andriy, Neburchilov, Vladimir
Published in Journal of molecular modeling (01.10.2020)

Get full text

Journal Article

Loading…

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?

by Roy, Dipankar, Dutta, Devjyoti, Wishart, David S., Kovalenko, Andriy
Published in Journal of computer-aided molecular design (01.02.2021)

Get full text

Journal Article

Loading…

Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going?

by Roy, Dipankar, Kovalenko, Andriy
Published in Thermo (01.09.2023)

Get full text

Journal Article

Loading…

Audio signal transmission method in network-based audio analytics system

by Poroshenko, Anton, Kovalenko, Andriy
Published in Sučasnij stan naukovih doslìdženʹ ta tehnologìj v promislovostì (Online) (27.12.2023)

Get full text

Journal Article

Loading…

Substance P analogs devoid of key residues fail to activate human mast cells via MRGPRX2

by Raj, Shammy, Hlushak, Stepan, Arizmendi, Narcy, Kovalenko, Andriy, Kulka, Marianna
Published in Frontiers in immunology (09.05.2023)

Get full text

Journal Article

Loading…

An MM/3D-RISM Approach for Ligand Binding Affinities

by Genheden, Samuel, Luchko, Tyler, Gusarov, Sergey, Kovalenko, Andriy, Ryde, Ulf
Published in The journal of physical chemistry. B (01.07.2010)

Get full text

Journal Article

Loading…

A closure relation to molecular theory of solvation for macromolecules

by Kobryn, Alexander E, Gusarov, Sergey, Kovalenko, Andriy
Published in Journal of physics. Condensed matter (12.10.2016)

Get full text

Journal Article

Loading…

To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory

by Roy, Dipankar, Hinge, Vijaya Kumar, Kovalenko, Andriy
Published in ACS omega (15.10.2019)

Get full text

Journal Article

Loading…

Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs

by LeVatte, Marcia, Lipfert, Matthias, Roy, Dipankar, Kovalenko, Andriy, Wishart, David Scott
Published in PloS one (26.02.2021)

Get full text

Journal Article

Loading…

Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines

by Roy, Dipankar, Kovalenko, Andriy
Published in Results in Chemistry (01.01.2022)

Get full text

Journal Article

Loading…

Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design

by Imai, Takashi, Oda, Koji, Kovalenko, Andriy, Hirata, Fumio, Kidera, Akinori
Published in Journal of the American Chemical Society (02.09.2009)

Get full text

Journal Article

Loading…

ANALYSIS OF THE SOUND EVENT DETECTION METHODS AND SYSTEMS

by Kovalenko, Andriy, Poroshenko, Anton
Published in Сучасні інформаційні системи (06.04.2022)

Get full text

Journal Article

Refine Results

Format

Subject Area

Topic

Language

Year of Publication

Database