Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
The impact of structural bioinformatics tools and resources on SARS-CoV-2 research and therapeutic strategies
SARS-CoV-2 is the causative agent of COVID-19, the ongoing global pandemic. It has
posed a worldwide challenge to human health as no effective treatment is currently …
posed a worldwide challenge to human health as no effective treatment is currently …
Distant residues modulate conformational opening in SARS-CoV-2 spike protein
D Ray, L Le, I Andricioaei - Proceedings of the National …, 2021 - National Acad Sciences
Infection by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) involves the
attachment of the receptor-binding domain (RBD) of its spike proteins to the ACE2 receptors …
attachment of the receptor-binding domain (RBD) of its spike proteins to the ACE2 receptors …
COVID-19 and iron dysregulation: distant sequence similarity between hepcidin and the novel coronavirus spike glycoprotein
S Ehsani - Biology Direct, 2020 - Springer
The spike glycoprotein of the SARS-CoV-2 virus, which causes COVID-19, has attracted
attention for its vaccine potential and binding capacity to host cell surface receptors. Much of …
attention for its vaccine potential and binding capacity to host cell surface receptors. Much of …
Comparative perturbation-based modeling of the SARS-CoV-2 spike protein binding with host receptor and neutralizing antibodies: Structurally adaptable allosteric …
GM Verkhivker, S Agajanian, DY Oztas, G Gupta - Biochemistry, 2021 - ACS Publications
In this study, we used an integrative computational approach to examine molecular
mechanisms and determine functional signatures underlying the role of functional residues …
mechanisms and determine functional signatures underlying the role of functional residues …
Integrated biophysical modeling of the SARS-CoV-2 spike protein binding and allosteric interactions with antibodies
GM Verkhivker, L Di Paola - The Journal of Physical Chemistry B, 2021 - ACS Publications
Structural and biochemical studies of the severe acute respiratory syndrome (SARS)-CoV-2
spike glycoproteins and complexes with highly potent antibodies have revealed multiple …
spike glycoproteins and complexes with highly potent antibodies have revealed multiple …
Molecular simulations and network modeling reveal an allosteric signaling in the SARS-CoV-2 spike proteins
GM Verkhivker - Journal of proteome research, 2020 - ACS Publications
The development of computational strategies for the quantitative characterization of the
functional mechanisms of SARS-CoV-2 spike proteins is of paramount importance in efforts …
functional mechanisms of SARS-CoV-2 spike proteins is of paramount importance in efforts …
Dynamic network modeling of allosteric interactions and communication pathways in the SARS-CoV-2 spike trimer mutants: Differential modulation of conformational …
GM Verkhivker, L Di Paola - The Journal of Physical Chemistry B, 2021 - ACS Publications
The rapidly growing body of structural and biochemical studies of the SARS-CoV-2 spike
glycoprotein has revealed a variety of distinct functional states with radically different …
glycoprotein has revealed a variety of distinct functional states with radically different …
Dynamic profiling of binding and allosteric propensities of the SARS-CoV-2 spike protein with different classes of antibodies: mutational and perturbation-based …
G Verkhivker, S Agajanian, D Oztas… - Journal of chemical …, 2021 - ACS Publications
The functional adaptability and conformational plasticity of SARS-CoV-2 spike proteins allow
for the efficient modulation of complex phenotypic responses to the host receptor and …
for the efficient modulation of complex phenotypic responses to the host receptor and …
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery
D Trisciuzzi, BO Villoutreix, L Siragusa… - Expert Opinion on …, 2023 - Taylor & Francis
ABSTRACT Introduction Protein-protein interactions (PPIs) have been often considered
undruggable targets although they are attractive for the discovery of new therapeutics. The …
undruggable targets although they are attractive for the discovery of new therapeutics. The …