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Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (7), p.3877-3893

2019

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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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Thermodynamics of surface and oxygen vacancy in rare earth stannates by first‐principles calculations

Journal of the American Ceramic Society, 2023-12, Vol.106 (12), p.7691-7703

2023

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Electronic structures and physical properties of Na2O doped silicate glass

Journal of applied physics, 2017-06, Vol.121 (24)

2017

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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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Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Scientific reports, 2021-05, Vol.11 (1), p.9921-9921, Article 9921

2021

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Deformation behavior of an amorphous zeolitic imidazolate framework - from a supersoft material to a complex organometallic alloy

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (46), p.29001-29011

2018

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Ab Initio Calculation of Elastic Constants of Ceramic Crystals

Journal of the American Ceramic Society, 2007-10, Vol.90 (10), p.3194-3204

2007

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A genomic approach to the stability, elastic, and electronic properties of the MAX phases

Physica Status Solidi. B: Basic Solid State Physics, 2014-08, Vol.251 (8), p.1480-1497

2014

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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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Understanding the atomistic origin of hydration effects in single and mixed bulk alkali‐silicate glasses

Journal of the American Ceramic Society, 2019-01, Vol.102 (1), p.207-221

2019

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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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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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Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals

Journal of the American Ceramic Society, 2018-11, Vol.101 (11), p.5177-5187

2018

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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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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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Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7697-7708

2017

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Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

International journal of molecular sciences, 2024-09, Vol.25 (18), p.10164

2024

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Approximate lattice thermal conductivity of MAX phases at high temperature

Journal of the European Ceramic Society, 2015-10, Vol.35 (12), p.3203-3212

2015

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Structural, electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues

Journal of the American Ceramic Society, 2019-08, Vol.102 (8), p.4602-4611

2019

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Origin of the existence of inter‐granular glassy films in β‐Si3N4

Journal of the American Ceramic Society, 2020-02, Vol.103 (2), p.737-743

2020

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First‐principles study in an inter‐granular glassy film model of silicon nitride

Journal of the American Ceramic Society, 2018-07, Vol.101 (7), p.2673-2688

2018

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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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Intrinsic Mechanical Properties of 20 MAX-Phase Compounds

Journal of the American Ceramic Society, 2013-07, Vol.96 (7), p.2292-2297

2013

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Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

Materials, 2023-01, Vol.16 (2), p.887

2023

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Molecular mechanism and binding free energy of doxorubicin intercalation in DNA

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

Thermodynamics of surface and oxygen vacancy in rare earth stannates by first‐principles calculations

Electronic structures and physical properties of Na2O doped silicate glass

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

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Deformation behavior of an amorphous zeolitic imidazolate framework - from a supersoft material to a complex organometallic alloy

Ab Initio Calculation of Elastic Constants of Ceramic Crystals

A genomic approach to the stability, elastic, and electronic properties of the MAX phases

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

Understanding the atomistic origin of hydration effects in single and mixed bulk alkali‐silicate glasses

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

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

Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals

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

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

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

Approximate lattice thermal conductivity of MAX phases at high temperature

Structural, electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues

Origin of the existence of inter‐granular glassy films in β‐Si3N4

First‐principles study in an inter‐granular glassy film model of silicon nitride

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

Intrinsic Mechanical Properties of 20 MAX-Phase Compounds

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

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