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Key Interacting Residues between RBD of SARS-CoV‑2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4425-4441

2021

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First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

Journal of applied physics, 2024-02, Vol.135 (8)

2024

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Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein

RSC advances, 2020-11, Vol.1 (65), p.39831-39841

2020

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Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2

International journal of molecular sciences, 2022-03, Vol.23 (5), p.2870

2022

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Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides

Scientific reports, 2023-09, Vol.13 (1), p.16218-16218, Article 16218

2023

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Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex

International journal of molecular sciences, 2022-09, Vol.23 (17), p.10091

2022

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Computational Design of Miniproteins as SARS-CoV-2 Therapeutic Inhibitors

International journal of molecular sciences, 2022-01, Vol.23 (2), p.838

2022

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First-Principles Simulation of Dielectric Function in Biomolecules

Materials, 2021-10, Vol.14 (19), p.5774

2021

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Structure and properties of hydrogrossular mineral series

Journal of the American Ceramic Society, 2017-09, Vol.100 (9), p.4317-4330

2017

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Delta Variant with P681R Critical Mutation Revealed by Ultra-Large Atomic-Scale Ab Initio Simulation: Implications for the Fundamentals of Biomolecular Interactions

Viruses, 2022-02, Vol.14 (3), p.465

2022

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Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

AIP advances, 2020-07, Vol.10 (7), p.075216-075216-17

2020

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DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals (Basel), 2021-06, Vol.11 (6), p.618

2021

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Ab initio Modeling of the Electronic Structures and Physical Properties of a-Si1−xGexO2 Glass (x = 0 to 1)

Journal of the American Ceramic Society, 2016-11, Vol.99 (11), p.3677-3684

2016

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Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

Polymers, 2021-10, Vol.13 (19), p.3434

2021

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Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Crystals (Basel), 2023-07, Vol.13 (7), p.1120

2023

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Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

Metals (Basel ), 2023-12, Vol.13 (12), p.1953

2023

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Ultra-large-scale ab initio quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus

Computational and structural biotechnology journal, 2021-01, Vol.19 (C), p.1288-1301

2021

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Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

Biomedicines, 2023-02, Vol.11 (2), p.517

2023

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Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein

Microorganisms (Basel), 2022-10, Vol.10 (10), p.1999

2022

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Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Applied sciences, 2019-02, Vol.9 (5), p.840

2019

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Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O

Royal Society open science, 2017-12, Vol.4 (12), p.170982-170982

2017

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Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme‑2 in Omicron Variant

The journal of physical chemistry letters, 2022-05, Vol.13 (17), p.3915-3921

2022

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Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (33), p.18272-18283

2020

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Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)

Journal of physical chemistry. C, 2016-07, Vol.120 (28), p.15362-15368

2016

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Impact of BA.1, BA.2, and BA.4/BA.5 Omicron mutations on therapeutic monoclonal antibodies

Computers in biology and medicine, 2023-12, Vol.167, p.107576-107576, Article 107576

2023

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Key Interacting Residues between RBD of SARS-CoV‑2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein

Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2

Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides

Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex

Computational Design of Miniproteins as SARS-CoV-2 Therapeutic Inhibitors

First-Principles Simulation of Dielectric Function in Biomolecules

Structure and properties of hydrogrossular mineral series

Delta Variant with P681R Critical Mutation Revealed by Ultra-Large Atomic-Scale Ab Initio Simulation: Implications for the Fundamentals of Biomolecular Interactions

Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Ab initio Modeling of the Electronic Structures and Physical Properties of a-Si1−xGexO2 Glass (x = 0 to 1)

Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

Ultra-large-scale ab initio quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus

Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O

Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme‑2 in Omicron Variant

Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)

Impact of BA.1, BA.2, and BA.4/BA.5 Omicron mutations on therapeutic monoclonal antibodies

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