[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 …

[HTML][HTML] Computational microbiology of bacteria: Advancements in molecular dynamics simulations

S Khalid, AF Brandner, N Juraschko, KE Newman… - Structure, 2023 - cell.com
Microbiology is traditionally considered within the context of wet laboratory methodologies.
Computational techniques have a great potential to contribute to microbiology. Here, we …

BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations

G Bayarri, P Andrio, A Hospital, M Orozco… - Nucleic Acids …, 2022 - academic.oup.com
Abstract We present BioExcel Building Blocks Workflows, a web-based graphical user
interface (GUI) offering access to a collection of transversal pre-configured biomolecular …

Evolution of stronger SARS-CoV-2 variants as revealed through the lens of molecular dynamics simulations

AJ Wozney, MA Smith, M Abdrabbo, CM Birch… - The Protein …, 2022 - Springer
Using molecular dynamics simulations, the protein–protein interactions of the receptor-
binding domain of the wild-type and seven variants of the severe acute respiratory syndrome …

Developing small-molecule inhibitors of protein-protein interactions involved in viral entry as potential antivirals for COVID-19

P Buchwald - Frontiers in Drug Discovery, 2022 - frontiersin.org
Blocking protein-protein interactions (PPIs) involved in the initiation of the cell attachment
and entry of viruses is an important antiviral mechanism of action including for neutralizing …

Large scale peptide screening against main protease of SARS CoV‐2

MJ Uddin, H Akhter, U Chowdhury… - Journal of …, 2023 - Wiley Online Library
The COVID‐19 pandemic has been a public health emergency, with deadly forms constantly
emerging around the world, highlighting the dire need for highly effective antiviral …

In Silico Study on a Binding Mechanism of ssDNA Aptamers Targeting Glycosidic Bond-Containing Small Molecules

J Li, T Xu, Y Zheng, D Liu, C Zhang, J Li… - Analytical …, 2024 - ACS Publications
Aptamer-based detection targeting glycoconjugates has attracted significant attention for its
remarkable potential in identifying structural changes in saccharides in different stages of …

Phytoconstituents of Citrus limon (Lemon) as Potential Inhibitors Against Multi Targets of SARS-CoV-2 by Use of Molecular Modelling and In Vitro Determination …

K Raman, R Kalirajan, F Islam, S Jupudi… - …, 2024 - Wiley Online Library
In the present work, phytoconstituents from Citrus limon are computationally tested against
SARS-CoV-2 target protein such as Mpro-(5R82. pdb), Spike-(6YZ5. pdb) &RdRp-(7BTF …

Different in silico approaches using heterocyclic derivatives against the binding between different lineages of SARS-CoV-2 and ACE2

F Sipala, G Cavallaro, G Forte, C Satriano, A Giuffrida… - Molecules, 2023 - mdpi.com
Over the last few years, the study of the SARS-CoV-2 spike protein and its mutations has
become essential in understanding how it interacts with human host receptors. Since the …

SARS-CoV-2 Spatiotemporal Genomic and Molecular Analysis of the First Wave of the COVID-19 Pandemic in Macaé, the Brazilian Capital of Oil

B da-Costa-Rodrigues, C Cheohen… - International Journal of …, 2022 - mdpi.com
The SARS-CoV-2 virus infection led to millions of deaths during the COVID-19 pandemic.
Hundreds of workers from several other Brazilian cities, as well as from other countries …