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Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2.
Xie, Yixin; Du, Dan; Karki, Chitra B; Guo, Wenhan; Lopez-Hernandez, Alan E; Sun, Shengjie; Juarez, Brenda Y; Li, Haotian; Wang, Jun; Li, Lin.
  • Xie Y; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Du D; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Karki CB; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Guo W; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Lopez-Hernandez AE; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Sun S; Computational Science Program, University of Texas at El Paso, El Paso, TX.
  • Juarez BY; Department of Physics, University of Texas at El Paso, El Paso, TX.
  • Li H; Department of Physics, University of Texas at El Paso, El Paso, TX.
  • Wang J; Department of Physics, University of Texas at El Paso, El Paso, TX.
  • Li L; Computational Science Program, University of Texas at El Paso, El Paso, TX.
Comput Sci Eng ; 22(6): 21-29, 2020.
Article in English | MEDLINE | ID: covidwho-833097
ABSTRACT
A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for management and treatment of the COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multi-scale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein Receptor Binding Domain (RBD) and ACE2. The simulations and analyses were performed on high-performance computing resources in Texas Advanced Computing Center (TACC). Our study identified key residues on the SARS-CoV-2, which can be used as targets for future drug design. The results shed lights on future drug design and therapeutic targets for COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Comput Sci Eng Year: 2020 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Comput Sci Eng Year: 2020 Document Type: Article