Publications by authors named "WY Ching"

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Electronic Interactions Between the Receptor-Binding Domain of Omicron Variants and Angiotensin-Converting Enzyme 2: A Novel Amino Acid-Amino Acid Bond Pair Concept.
Puja Adhikari, Bahaa Jawad, Wai-Yim Ching

Molecules· May 2025

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Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios.
Sahib Hasan, Puja Adhikari, Saro San, Wai-Yim Ching

RSC Adv· January 2025

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Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide.
Puja Adhikari, Bahaa Jawad, Wai-Yim Ching

Int J Mol Sci· September 2024

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Effects of Na/K-Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics.
Khagendra Baral, Neng Li, Wai-Yim Ching

J Phys Chem B· March 2024

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Impact of BA.1, BA.2, and BA.4/BA.5 Omicron mutations on therapeutic monoclonal antibodies.
Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching

Comput Biol Med· December 2023

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Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications.
Saro San, Puja Adhikari, Ridwan Sakidja, Jamieson Brechtl, Peter K Liaw, Wai-Yim Ching

RSC Adv· December 2023

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Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides.
Sahib Hasan, Puja Adhikari, Saro San, Wai-Yim Ching

Sci Rep· September 2023

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Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory.
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Biomedicines· February 2023

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Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740.
Wai-Yim Ching, Saro San, Caizhi Zhou, Ridwan Sakidja

Materials (Basel)· January 2023

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Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein.
Puja Adhikari, Bahaa Jawad, Rudolf Podgornik, Wai-Yim Ching

Microorganisms· October 2022

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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.
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Int J Mol Sci· September 2022

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Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant.
Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching

J Phys Chem Lett· May 2022

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First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals.
Sahib Hasan, Saro San, Khagendra Baral, Neng Li, Paul Rulis, Wai-Yim Ching

Materials (Basel)· April 2022

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Mutations of Omicron Variant at the Interface of the Receptor Domain Motif and Human Angiotensin-Converting Enzyme-2.
Puja Adhikari, Bahaa Jawad, Rudolf Podgornik, Wai-Yim Ching

Int J Mol Sci· March 2022

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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.
Puja Adhikari, Bahaa Jawad, Praveen Rao, Rudolf Podgornik, Wai-Yim Ching

Viruses· February 2022

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Computational Design of Miniproteins as SARS-CoV-2 Therapeutic Inhibitors.
Bahaa Jawad, Puja Adhikari, Kun Cheng, Rudolf Podgornik, Wai-Yim Ching

Int J Mol Sci· January 2022

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First-Principles Simulation of Dielectric Function in Biomolecules.
Puja Adhikari, Rudolf Podgornik, Bahaa Jawad, Wai-Yim Ching

Materials (Basel)· October 2021

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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.
Khagendra Baral, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik, Wai-Yim Ching

Polymers (Basel)· October 2021

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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.
Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching

J Chem Inf Model· September 2021

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Temperature-Dependent Properties of Molten LiBeF Salt Using Molecular Dynamics.
Khagendra Baral, Saro San, Ridwan Sakidja, Adrien Couet, Kumar Sridharan, Wai-Yim Ching

ACS Omega· August 2021

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Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations.
Sahib Hasan, Khagendra Baral, Neng Li, Wai-Yim Ching

Sci Rep· May 2021

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Ultra-large-scale quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus.
Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Comput Struct Biotechnol J· February 2021

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Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein.
Puja Adhikari, Wai-Yim Ching

RSC Adv· October 2020

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Thermodynamic Dissection of the Intercalation Binding Process of Doxorubicin to dsDNA with Implications of Ionic and Solvent Effects.
Bahaa Jawad, Lokendra Poudel, Rudolf Podgornik, Wai-Yim Ching

J Phys Chem B· September 2020

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Ab Initio Study of Hydrolysis Effects in Single and Ion-Exchanged Alkali Aluminosilicate Glasses.
Khagendra Baral, Aize Li, Wai-Yim Ching

J Phys Chem B· September 2020

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