Microbial membrane transport proteins and their biotechnological applications

M Özkan, H Yılmaz, P Ergenekon, EM Erdoğan… - World Journal of …, 2024 - Springer
Because of the hydrophobic nature of the membrane lipid bilayer, the majority of the
hydrophilic solutes require special transportation mechanisms for passing through the cell …

Advances in methods and concepts provide new insight into antibiotic fluxes across the bacterial membrane

J Vergalli, M Réfrégiers, P Ruggerone… - Communications …, 2024 - nature.com
The sophisticated envelope of Gram-negative bacteria modulates the uptake of small
molecules in a side-chain-sensitive manner. Despite intensive theoretical and experimental …

Converging PMF Calculations of Antibiotic Permeation across an Outer Membrane Porin with Subkilocalorie per Mole Accuracy

J Lapierre, JS Hub - Journal of Chemical Information and …, 2023 - ACS Publications
The emergence of multidrug-resistant pathogens led to a critical need for new antibiotics. A
key property of effective antibiotics against Gram-negative bacteria is their ability to …

Machine Learning Prediction of Small Molecule Accumulation in Escherichia Coli Enhanced with Descriptor Statistics

S Milenkovic, S Boi, MA Scorciapino… - Journal of Chemical …, 2024 - ACS Publications
Antibiotic resistance, particularly among Gram-negative bacteria, poses a significant
healthcare challenge due to their ability to evade antibiotic action through various …

Seeing is believing: Illuminating the Gram-negative outer membrane with molecular dynamics simulations

G Gutishvili, L Yang, JC Gumbart - Current Opinion in Structural Biology, 2024 - Elsevier
Recent advances in molecular dynamics (MD) simulations have led to rapid improvement in
our understanding of the molecular details of the outer membranes (OMs) of Gram-negative …

The mechanism of an electrostatic nanofilter: overcoming entropy with electrostatics

I Bodrenko, M Ceccarelli… - Physical Chemistry …, 2023 - pubs.rsc.org
General porins are nature's sieving machinery in the outer membrane of Gram-negative
bacteria. Their unique hourglass-shaped architecture is highly conserved among different …

The Effect of Lipopolysaccharides on the Electrostatic Properties of Gram‐Negative General Porins from Enterobacteriaceae

M Ceccarelli, S Milenkovic, IV Bodrenko - ChemPhysChem, 2024 - Wiley Online Library
We investigated, by using all‐atom molecular dynamics simulations, the effect of the outer
membrane of Gram‐negative bacteria, composed in the outer leaflet by polar/charged …

[引用][C] An MD simulation-enhanced machine learning virtual screening for permeability and accumulation of antimicrobials