@article{TEXTUAL,
      recid = {11073},
      author = {Perez-Lemus, Gustavo R. and Menéndez, Cintia A. and  Alvarado, Walter and Byléhn, Fabian and de Pablo, Juan J.},
      title = {Toward wide-spectrum antivirals against coronaviruses:  Molecular characterization of SARS-CoV-2 NSP13 helicase  inhibitors},
      journal = {Science Advances},
      address = {2022-01-07},
      number = {TEXTUAL},
      abstract = {To date, effective therapeutic treatments that confer  strong attenuation against coronaviruses (CoVs) remain  elusive. Among potential drug targets, the helicase of CoVs  is attractive due to its sequence conservation and  indispensability. We rely on atomistic molecular dynamics  simulations to explore the structural coordination and  dynamics associated with the SARS-CoV-2 Nsp13 apo enzyme,  as well as their complexes with natural ligands. A complex  communication network is revealed among the five domains of  Nsp13, which is differentially activated because of the  presence of the ligands, as shown by shear strain analysis,  principal components analysis, dynamical cross-correlation  matrix analysis, and water transport analysis. The binding  free energy and the corresponding mechanism of action are  presented for three small molecules that were shown to be  efficient inhibitors of the previous SARS-CoV Nsp13 enzyme.  Together, our findings provide critical fresh insights for  rational design of broad-spectrum antivirals against CoVs.},
      url = {http://knowledge.uchicago.edu/record/11073},
}