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 …
century, infectious diseases have remained a leading cause of death. More specifically …
Cell-inspired, massive electromodulation of friction via transmembrane fields across lipid bilayers
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 …
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 …
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 …
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 …
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 …
biotechnology, rationalizing the wide interest in modeling transmembrane potentials in …
Voltage gating of a biomimetic nanopore: electrowetting of a hydrophobic barrier
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 …
controllable switching between closed (impermeable) and open (permeable) states. A …
Functional annotation of ion channel structures by molecular simulation
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 …
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
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 …
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
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 …
current worldwide spread have caused a pandemic of acute respiratory disease COVID-19 …