We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering …
P Tang, R Eckenhoff - F1000Research, 2018 - ncbi.nlm.nih.gov
The precise mechanism by which propofol enhances GABAergic transmission remains unclear, but much progress has been made regarding the underlying structural and dynamic …
M Jaiteh, A Taly, J Hénin - PloS one, 2016 - journals.plos.org
Pentameric ligand-gated ion channels (pLGICs) are ubiquitous neurotransmitter receptors in Bilateria, with a small number of known prokaryotic homologues. Here we describe a new …
KR Pothula, CJF Solano, U Kleinekathöfer - Biochimica et Biophysica Acta …, 2016 - Elsevier
Channels in the outer membrane of Gram-negative bacteria provide essential pathways for the controlled and unidirectional transport of ions, nutrients and metabolites into the cell. At …
Structural rearrangements underlying functional transitions of pentameric ligand-gated ion channels (pLGICs) are not fully understood. Using 19 F nuclear magnetic resonance and …
Ion channel modulation by general anesthetics is a vital pharmacological process with implications for receptor biophysics and drug development. Functional studies have …
MJ Arcario, CG Mayne… - The Journal of Physical …, 2014 - ACS Publications
While small molecules have been used to induce anesthesia in a clinical setting for well over a century, a detailed understanding of the molecular mechanism remains elusive. In …
Y Wang, E Yang, MM Wells, V Bondarenko… - Journal of General …, 2018 - rupress.org
Voltage-gated sodium (NaV) channels are important targets of general anesthetics, including the intravenous anesthetic propofol. Electrophysiology studies on the prokaryotic …
Pentameric ligand-gated ion channels (pLGICs) are targets of general anesthetics, but molecular mechanisms underlying anesthetic action remain debatable. We found that ELIC …