The ugly, bad, and good stories of large-scale biomolecular simulations
Molecular modeling of large biomolecular assemblies exemplifies a disruptive area holding
both promises and contentions. Propelled by peta and exascale computing, several …
both promises and contentions. Propelled by peta and exascale computing, several …
Molecular modeling and simulation of the mycobacterial cell envelope: from individual components to cell envelope assemblies
Unlike typical Gram-positive bacteria, the cell envelope of mycobacteria is unique and
composed of a mycobacterial outer membrane, also known as the mycomembrane, a …
composed of a mycobacterial outer membrane, also known as the mycomembrane, a …
Molecular guidelines for promising antimicrobial agents
M Rzycki, M Gładysiewicz-Kudrawiec, S Kraszewski - Scientific Reports, 2024 - nature.com
Antimicrobial resistance presents a pressing challenge to public health, which requires the
search for novel antimicrobial agents. Various experimental and theoretical methods are …
search for novel antimicrobial agents. Various experimental and theoretical methods are …
Protein assembly and crowding simulations
Proteins encounter frequent molecular interactions in biological environments. Computer
simulations have become an increasingly important tool in providing mechanistic insights …
simulations have become an increasingly important tool in providing mechanistic insights …
Computational Approaches to Predict Protein–Protein Interactions in Crowded Cellular Environments
Investigating protein–protein interactions is crucial for understanding cellular biological
processes because proteins often function within molecular complexes rather than in …
processes because proteins often function within molecular complexes rather than in …
Pushing the envelope: the mysterious journey through the bacterial secretory machinery, and beyond
LA Troman, I Collinson - Frontiers in Microbiology, 2021 - frontiersin.org
Gram-negative bacteria are contained by an envelope composed of inner and outer-
membranes with the peptidoglycan (PG) layer between them. Protein translocation across …
membranes with the peptidoglycan (PG) layer between them. Protein translocation across …
Colistin resistance in Escherichia coli confers protection of the cytoplasmic but not outer membrane from the polymyxin antibiotic
M Humphrey, GJ Larrouy-Maumus… - …, 2021 - microbiologyresearch.org
Colistin is a polymyxin antibiotic of last resort for the treatment of infections caused by multi-
drug-resistant Gram-negative bacteria. By targeting lipopolysaccharide (LPS), the antibiotic …
drug-resistant Gram-negative bacteria. By targeting lipopolysaccharide (LPS), the antibiotic …
Donnan potential across the outer membrane of gram-negative bacteria and its effect on the permeability of antibiotics
The cell envelope structure of Gram-negative bacteria is unique, composed of two lipid
bilayer membranes and an aqueous periplasmic space sandwiched in between. The outer …
bilayer membranes and an aqueous periplasmic space sandwiched in between. The outer …
[HTML][HTML] Computational microbiology of bacteria: Advancements in molecular dynamics simulations
Microbiology is traditionally considered within the context of wet laboratory methodologies.
Computational techniques have a great potential to contribute to microbiology. Here, we …
Computational techniques have a great potential to contribute to microbiology. Here, we …
Polymyxins induce lipid scrambling and disrupt the homeostasis of Gram-negative bacteria membrane
L Fu, X Li, S Zhang, Y Dong, W Fang, L Gao - Biophysical Journal, 2022 - cell.com
Polymyxins are increasingly used as the last-line therapeutic option for the treatment of
infections caused by multidrug-resistant Gram-negative bacteria. However, efforts to address …
infections caused by multidrug-resistant Gram-negative bacteria. However, efforts to address …