How to enter a bacterium: bacterial porins and the permeation of antibiotics

JD Prajapati, U Kleinekathöfer… - Chemical …, 2021 - ACS Publications
Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …

Cell-inspired, massive electromodulation of friction via transmembrane fields across lipid bilayers

Y Zhang, D Jin, R Tivony, N Kampf, J Klein - Nature Materials, 2024 - nature.com
Transient electric fields across cell bilayer membranes can lead to electroporation and cell
fusion, effects crucial to cell viability whose biological implications have been extensively …

The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils

L Antonschmidt, D Matthes, R Dervişoğlu… - Nature …, 2022 - nature.com
Aggregation of amyloidogenic proteins is a characteristic of multiple neurodegenerative
diseases. Atomic resolution of small molecule binding to such pathological protein …

Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization

D Matthes, BL de Groot - Journal of Biological Chemistry, 2023 - ASBMB
Oligomeric aggregates of the amyloid-beta peptide (1-42)(Aβ42) are regarded as a primary
cause of cytotoxicity related to membrane damage in Alzheimer's disease. However, a …

Efficient Simulations of Solvent Asymmetry Across Lipid Membranes Using Flat-Bottom Restraints

D Biriukov, M Javanainen - Journal of Chemical Theory and …, 2023 - ACS Publications
The routinely employed periodic boundary conditions complicate molecular simulations of
physiologically relevant asymmetric lipid membranes together with their distinct solvent …

Equivalence of charge imbalance and external electric fields during free energy calculations of membrane electroporation

G Kasparyan, JS Hub - Journal of Chemical Theory and …, 2023 - ACS Publications
Electric fields across lipid membranes play important roles in physiology, medicine, and
biotechnology, rationalizing the wide interest in modeling transmembrane potentials in …

Voltage gating of a biomimetic nanopore: electrowetting of a hydrophobic barrier

JL Trick, C Song, EJ Wallace, MSP Sansom - ACS nano, 2017 - ACS Publications
It is desirable that nanopores that are components of biosensors are gated, ie, capable of
controllable switching between closed (impermeable) and open (permeable) states. A …

Functional annotation of ion channel structures by molecular simulation

JL Trick, S Chelvaniththilan, G Klesse, P Aryal… - Structure, 2016 - cell.com
Ion channels play key roles in cell membranes, and recent advances are yielding an
increasing number of structures. However, their functional relevance is often unclear and …

Two cations, two mechanisms: interactions of sodium and calcium with zwitterionic lipid membranes

M Javanainen, A Melcrová, A Magarkar… - Chemical …, 2017 - pubs.rsc.org
Adsorption of metal cations onto a cellular membrane changes its properties, such as
interactions with charged moieties or the propensity for membrane fusion. It is, however …

Molecular dynamics simulations explore effects of electric field orientations on spike proteins of SARS-CoV-2 virions

Z Kuang, J Luginsland, RJ Thomas, PB Dennis… - Scientific Reports, 2022 - nature.com
Emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its
current worldwide spread have caused a pandemic of acute respiratory disease COVID-19 …