[HTML][HTML] Molecular simulations of complex carbohydrates and glycoconjugates
E Fadda - Current Opinion in Chemical Biology, 2022 - Elsevier
Complex carbohydrates (glycans) are the most abundant and versatile biopolymers in
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …
[HTML][HTML] A contemporary review on the important role of in silico approaches for managing different aspects of COVID-19 crisis
In the last century, the emergence of in silico tools has improved the quality of healthcare
studies by providing high quality predictions. In the case of COVID-19, these tools have …
studies by providing high quality predictions. In the case of COVID-19, these tools have …
Modelling conformational state dynamics and its role on infection for SARS-CoV-2 Spike protein variants
The SARS-CoV-2 Spike protein needs to be in an open-state conformation to interact with
ACE2 to initiate viral entry. We utilise coarse-grained normal mode analysis to model the …
ACE2 to initiate viral entry. We utilise coarse-grained normal mode analysis to model the …
[HTML][HTML] Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid
It is of interest to document the Molecular Dynamics Simulation and docking analysis of NF-
κB target with sulindac sodium in combating COVID-19 for further consideration. Sulindac is …
κB target with sulindac sodium in combating COVID-19 for further consideration. Sulindac is …
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 …
[PDF][PDF] Fatimawali
TE Tallei, SG Tumilaar, NJ Niode - Kepel, BJ, 2021 - academia.edu
Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD)
binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is …
binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is …
Structure and dynamics of the SARS‐CoV‐2 envelope protein monomer
Coronaviruses, especially severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2),
present an ongoing threat to human wellbeing. Consequently, elucidation of molecular …
present an ongoing threat to human wellbeing. Consequently, elucidation of molecular …
Identification of potential binding sites of sialic acids on the RBD domain of SARS-CoV-2 spike protein
COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is
still an emergent pandemic for humans. The virus infection is achieved by penetrating its …
still an emergent pandemic for humans. The virus infection is achieved by penetrating its …
Fruit bromelain-derived peptide potentially restrains the attachment of SARS-CoV-2 variants to hACE2: A pharmacoinformatics approach
Before entering the cell, the SARS-CoV-2 spike glycoprotein receptor-binding domain (RBD)
binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is …
binds to the human angiotensin-converting enzyme 2 (hACE2) receptor. Hence, this RBD is …
Engineering of 2D nanomaterials to trap and kill SARS-CoV-2: a new insight from multi-microsecond atomistic simulations
Abstract In late 2019, coronavirus disease 2019 (COVID-19) was caused by severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2). Spike protein is one of the surface …
respiratory syndrome coronavirus 2 (SARS-CoV-2). Spike protein is one of the surface …