Unlocking G-quadruplexes as antiviral targets
Guanine-rich DNA and RNA sequences can fold into noncanonical nucleic acid structures
called G-quadruplexes (G4s). Since the discovery that these structures may act as scaffolds …
called G-quadruplexes (G4s). Since the discovery that these structures may act as scaffolds …
Free energy methods for the description of molecular processes
C Chipot - Annual Review of Biophysics, 2023 - annualreviews.org
Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …
relevant to biophysics have been considerably enhanced by the contribution of statistical …
Molecular simulations suggest vitamins, retinoids and steroids as ligands of the free fatty acid pocket of the SARS‐CoV‐2 Spike protein
DK Shoemark, CK Colenso, C Toelzer… - Angewandte …, 2021 - Wiley Online Library
We investigate binding of linoleate and other potential ligands to the recently discovered
fatty acid binding site in the SARS‐CoV‐2 spike protein, using docking and molecular …
fatty acid binding site in the SARS‐CoV‐2 spike protein, using docking and molecular …
When virtual screening yields inactive drugs: Dealing with false theoretical friends
JP Cerón‐Carrasco - ChemMedChem, 2022 - Wiley Online Library
The search of antivirals against SARS‐CoV‐2 in available libraries of compounds was
initiated as soon as WHO announced that the coronavirus outbreak became a pandemic …
initiated as soon as WHO announced that the coronavirus outbreak became a pandemic …
Lentil lectin derived from Lens culinaris exhibit broad antiviral activities against SARS-CoV-2 variants
W Wang, Q Li, J Wu, Y Hu, G Wu, C Yu… - Emerging microbes & …, 2021 - Taylor & Francis
The spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
mutated continuously and newly emerging variants escape from antibody-mediated …
mutated continuously and newly emerging variants escape from antibody-mediated …
Structural O-glycoform heterogeneity of the SARS-CoV-2 spike protein receptor-binding domain revealed by top-down mass spectrometry
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) utilizes an extensively
glycosylated surface spike (S) protein to mediate host cell entry, and the S protein …
glycosylated surface spike (S) protein to mediate host cell entry, and the S protein …
Microsecond MD simulation and multiple-conformation virtual screening to identify potential anti-COVID-19 inhibitors against SARS-CoV-2 main protease
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), raised global health and economic concerns …
coronavirus 2 (SARS-CoV-2), raised global health and economic concerns …
Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been causing the
COVID-19 pandemic, resulting in several million deaths being reported. Numerous …
COVID-19 pandemic, resulting in several million deaths being reported. Numerous …
Allosteric cross-talk among spike's receptor-binding domain mutations of the SARS-CoV-2 South African variant triggers an effective hijacking of human cell receptor
The rapid and relentless emergence of novel highly transmissible SARS-CoV-2 variants,
possibly decreasing vaccine efficacy, currently represents a formidable medical and societal …
possibly decreasing vaccine efficacy, currently represents a formidable medical and societal …
Hazardous shortcuts in standard binding free energy calculations
M Blazhynska… - The Journal of …, 2022 - ACS Publications
Calculating the standard binding free energies of protein–protein and protein–ligand
complexes from atomistic molecular dynamics simulations in explicit solvent is a problem of …
complexes from atomistic molecular dynamics simulations in explicit solvent is a problem of …