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Materials Chemistry

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Theoretical and Computational Chemistry

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Bahaa Jawad

3 results in Authors: Bahaa Jawad

Theoretical and Computational Chemistry

Key Interacting Residues Between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamic Simulation and Density Functional Calculation

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

Version 1 posted 19 May 2021

604

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Materials Chemistry

Ab Initio Electronic Dielectric “Constant” of Proteins: A Baseline for Electrostatic Interaction in Biomolecular Systems

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

Version 1 posted 13 April 2021

361

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Theoretical and Computational Chemistry

Ultra-Large-Scale Ab Initio 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

Version 1 posted 07 December 2020

656

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