[HTML][HTML] Structural biology in the clouds: the WeNMR-EOSC ecosystem
RV Honorato, PI Koukos, B Jiménez-García… - Frontiers in molecular …, 2021 - frontiersin.org
Structural biology aims at characterizing the structural and dynamic properties of biological
macromolecules at atomic details. Gaining insight into three dimensional structures of …
macromolecules at atomic details. Gaining insight into three dimensional structures of …
In silico molecular docking in DNA aptamer development
Aptamers are single-stranded DNA or RNA oligonucleotides generated by SELEX that
exhibit binding affinity and specificity against a wide variety of target molecules. Compared …
exhibit binding affinity and specificity against a wide variety of target molecules. Compared …
Independent se (3)-equivariant models for end-to-end rigid protein docking
Protein complex formation is a central problem in biology, being involved in most of the cell's
processes, and essential for applications, eg drug design or protein engineering. We tackle …
processes, and essential for applications, eg drug design or protein engineering. We tackle …
Natural products may interfere with SARS-CoV-2 attachment to the host cell
AA Elfiky - Journal of Biomolecular Structure and Dynamics, 2021 - Taylor & Francis
SARS-CoV-2 has been emerged in December 2019 in China, causing deadly (5% mortality)
pandemic pneumonia, termed COVID-19. More than one host-cell receptor is reported to be …
pandemic pneumonia, termed COVID-19. More than one host-cell receptor is reported to be …
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 …
[HTML][HTML] In-silico evidence for a two receptor based strategy of SARS-CoV-2
We propose a computational investigation on the interaction mechanisms between SARS-
CoV-2 spike protein and possible human cell receptors. In particular, we make use of our …
CoV-2 spike protein and possible human cell receptors. In particular, we make use of our …
DeepRank: a deep learning framework for data mining 3D protein-protein interfaces
Abstract Three-dimensional (3D) structures of protein complexes provide fundamental
information to decipher biological processes at the molecular scale. The vast amount of …
information to decipher biological processes at the molecular scale. The vast amount of …
[HTML][HTML] Structure-Based Identification of Potential Drugs Against FmtA of Staphylococcus aureus: Virtual Screening, Molecular Dynamics, MM-GBSA, and QM/MM
Staphylococcus aureus is resistant to β-lactam antibiotics and causes several skin diseases
to life-threatening diseases. FmtA is found to be one of the main factors involved in …
to life-threatening diseases. FmtA is found to be one of the main factors involved in …
Hierarchical, rotation‐equivariant neural networks to select structural models of protein complexes
S Eismann, RJL Townshend, N Thomas… - Proteins: Structure …, 2021 - Wiley Online Library
Predicting the structure of multi‐protein complexes is a grand challenge in biochemistry, with
major implications for basic science and drug discovery. Computational structure prediction …
major implications for basic science and drug discovery. Computational structure prediction …
A Novel Multi-Epitopic Peptide Vaccine Candidate Against Helicobacter pylori: In-Silico Identification, Design, Cloning and Validation Through Molecular Dynamics
Helicobacter pylori is a highly potential pathogen to colonize in the human stomach. This
bacterial strain is now alarming serious health concern all over the world. Combating …
bacterial strain is now alarming serious health concern all over the world. Combating …