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Advances in Docking

Current medicinal chemistry, 2019-01, Vol.26 (42), p.7555-7580

2019

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Full-atomistic nanoscale modeling of the ion beam sputtering deposition of SiO2 thin films

Journal of non-crystalline solids, 2016-09, Vol.448, p.1-5

2016

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Docking Paradigm in Drug Design

Current topics in medicinal chemistry, 2021-01, Vol.21 (6), p.507-546

2021

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Molecular Docking of Chiral Drug Enantiomers With Different Bioactivities

Chirality (New York, N.Y.), 2024-09, Vol.36 (9), p.e23712-n/a

2024

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Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

Advances in Bioinformatics, 2017, Vol.2017, p.1-6-005

2017

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Docking and other computing tools in drug design against SARS-CoV-2

SAR and QSAR in environmental research, 2024-02, Vol.35 (2), p.91-136

2024

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Design, Synthesis, and Evaluation of New Hybrid Derivatives of 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one as Potential Dual Inhibitors of Blood Coagulation Factors Xa and XIa

Molecules (Basel, Switzerland), 2024-01, Vol.29 (2), p.373

2024

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New Hybrid Tetrahydropyrrolo[3,2,1- ij ]quinolin-1-ylidene-2-thioxothiazolidin-4-ones as New Inhibitors of Factor Xa and Factor XIa: Design, Synthesis, and In Silico and Experimental Evaluation

Molecules (Basel, Switzerland), 2023-05, Vol.28 (9), p.3851

2023

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Computational experiments on atomistic modeling of thin-film deposition

Applied Optics, 2017-02, Vol.56 (4), p.C87

2017

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Atomistic Simulation of the Ion-Assisted Deposition of Silicon Dioxide Thin Films

Nanomaterials (Basel, Switzerland), 2022-09, Vol.12 (18), p.3242

2022

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Silicon Dioxide Thin Films Deposited Using Oxide Targets: Results of Atomistic Simulation

Coatings (Basel), 2024-03, Vol.14 (3), p.258

2024

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Application of Molecular Modeling to Development of New Factor Xa Inhibitors

BioMed research international, 2015-01, Vol.2015 (2015), p.1-15

2015

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Supercomputer Search for the New Inhibitors of the Coagulation Factor XIIa

Lobachevskii journal of mathematics, 2022, Vol.43 (4), p.895-903

2022

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High-temperature stability of long-period fiber gratings produced using an electric arc

Journal of lightwave technology, 2001-10, Vol.19 (10), p.1574-1579

2001

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High-performance atomistic modeling of optical thin films deposited by energetic processes

The international journal of high performance computing applications, 2015-05, Vol.29 (2), p.184-192

2015

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Density functional modeling of structural and electronic properties of amorphous high temperature oxides

Journal of non-crystalline solids, 2022-02, Vol.578, p.121170, Article 121170

2022

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Supercomputing, Docking and Quantum Mechanics in Quest for Inhibitors of Papain-like Protease of SARS-CoV-2

Lobachevskii journal of mathematics, 2021-07, Vol.42 (7), p.1571-1579

2021

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Generation of Amorphous Silicon Dioxide Structures via Melting-Quenching Density Functional Modeling

Lobachevskii journal of mathematics, 2020-08, Vol.41 (8), p.1581-1590

2020

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Short-range combined water model

Journal of molecular graphics & modelling, 2019-05, Vol.88, p.160-167

2019

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Low-melting phthalonitrile thermosetting monomers with siloxane- and phosphate bridges

European polymer journal, 2016-11, Vol.84, p.205-217

2016

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High-performance Atomistic Simulation of the Deposition of Thin Films

Lobachevskii journal of mathematics, 2024, Vol.45 (7), p.3063-3071

2024

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Supercomputer docking with a large number of degrees of freedom

SAR and QSAR in environmental research, 2019-10, Vol.30 (10), p.733-749

2019

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Jacobi stability and updating parameters of dynamical systems using hybrid algorithms

IOP conference series. Materials Science and Engineering, 2018-12, Vol.468 (1), p.12040

2018

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Stresses in Silicon Dioxide Films Deposited from Dielectric Targets: Results of Atomistic Modelling

Moscow University physics bulletin, 2024-02, Vol.79 (1), p.52-57

2024

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Comparison of COSMO Water Models in Quantum Quasi-Docking

Physics of wave phenomena, 2024-06, Vol.32 (3), p.196-202

2024

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Advances in Docking

Full-atomistic nanoscale modeling of the ion beam sputtering deposition of SiO2 thin films

Docking Paradigm in Drug Design

Molecular Docking of Chiral Drug Enantiomers With Different Bioactivities

Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7

Docking and other computing tools in drug design against SARS-CoV-2

Design, Synthesis, and Evaluation of New Hybrid Derivatives of 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one as Potential Dual Inhibitors of Blood Coagulation Factors Xa and XIa

New Hybrid Tetrahydropyrrolo[3,2,1- ij ]quinolin-1-ylidene-2-thioxothiazolidin-4-ones as New Inhibitors of Factor Xa and Factor XIa: Design, Synthesis, and In Silico and Experimental Evaluation

Computational experiments on atomistic modeling of thin-film deposition

Atomistic Simulation of the Ion-Assisted Deposition of Silicon Dioxide Thin Films

Silicon Dioxide Thin Films Deposited Using Oxide Targets: Results of Atomistic Simulation

Application of Molecular Modeling to Development of New Factor Xa Inhibitors

Supercomputer Search for the New Inhibitors of the Coagulation Factor XIIa

High-temperature stability of long-period fiber gratings produced using an electric arc

High-performance atomistic modeling of optical thin films deposited by energetic processes

Density functional modeling of structural and electronic properties of amorphous high temperature oxides

Supercomputing, Docking and Quantum Mechanics in Quest for Inhibitors of Papain-like Protease of SARS-CoV-2

Generation of Amorphous Silicon Dioxide Structures via Melting-Quenching Density Functional Modeling

Short-range combined water model

Low-melting phthalonitrile thermosetting monomers with siloxane- and phosphate bridges

High-performance Atomistic Simulation of the Deposition of Thin Films

Supercomputer docking with a large number of degrees of freedom

Jacobi stability and updating parameters of dynamical systems using hybrid algorithms

Stresses in Silicon Dioxide Films Deposited from Dielectric Targets: Results of Atomistic Modelling

Comparison of COSMO Water Models in Quantum Quasi-Docking

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