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Computation, Volume 10, Issue 5

May 2022 - 14 articles

Cover Story: The M^pro enzyme is a validated target for developing SARS-CoV-2 antiviral drugs. A number of M^pro enzyme inhibitors, currently discovered, bear an electrophilic warhead, able to form a covalent bond with the active site cysteine residue, linked to a peptidic/peptidomimetic structure interacting with the non-prime subsites of the enzyme. We developed a computational protocol based on molecular docking, molecular dynamics, FEP, and covalent docking approaches for the evaluation of newly designed M^pro inhibitors. The results of our investigation highlighted that bifunctional warheads, engaging both prime and non-prime subsites of the active site, coupled to covalent reversible electrophilic warheads, could be exploited for expanding our armamentarium of M^pro inhibitors against SARS-CoV-2. View this paper

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Communication

18 Citations

4,249 Views

9 Pages

A Comprehensive DFT Investigation of the Adsorption of Polycyclic Aromatic Hydrocarbons onto Graphene

Valbonë Mehmeti and
Makfire Sadiku

Computation2022, 10(5), 68;https://doi.org/10.3390/computation10050068

26 April 2022

To better understand graphene and its interactions with polycyclic aromatic hydrocarbons (PAHs), density-functional-theory (DFT) computations were used. Adsorption energy is likely to rise with the number of aromatic rings in the adsorbates. The DFT...

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Article

5 Citations

2,772 Views

15 Pages

A Stochastic Model for Determining Static Stability Margins in Electric Power Systems

Yuri Bulatov,
Andrey Kryukov,
Vladislav Senko,
Konstantin Suslov and
Denis Sidorov

Computation2022, 10(5), 67;https://doi.org/10.3390/computation10050067

25 April 2022

This paper aims to develop a method for determining margins of static aperiodic stability for electric power systems equipped with distributed generation plants. To this end, we used generalized equations of limiting modes in a stochastic formulation...

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Article

2 Citations

2,855 Views

16 Pages

Cognitive Hybrid Intelligent Diagnostic System: Typical Architecture

Sophiya Rumovskaya

Computation2022, 10(5), 66;https://doi.org/10.3390/computation10050066

22 April 2022

The research refers to the modeling of the meaningful and relatively stable visual-figurative and verbal-sign representation of real problems in medical diagnostics of the human organs and systems. The core results of the research are presented. Here...

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Article

7 Citations

3,908 Views

13 Pages

Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer

Ignacio Ema,
Guillermo Ramírez,
Rafael López and
José Manuel García de la Vega

Computation2022, 10(5), 65;https://doi.org/10.3390/computation10050065

20 April 2022

A new approach for basis set generation is reported and tested in helium atom and dimer. The basis sets thus computed, named sigma, range from DZ to 5Z and consist of the same composition as Dunning basis sets but with a different treatment of contra...

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Computation - ISSN 2079-3197

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