Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …
cell, where key processes such as selective transport of material and exchange of …
Atomistic simulations of membrane ion channel conduction, gating, and modulation
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Distribution of amino acids in a lipid bilayer from computer simulations
We have calculated the distribution in a lipid bilayer of small molecules mimicking 17 natural
amino acids in atomistic detail by molecular dynamics simulation. We considered both …
amino acids in atomistic detail by molecular dynamics simulation. We considered both …
Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain
An extensive search for isoflurane binding sites in the nicotinic acetylcholine receptor
(nAChR) and the proton gated ion channel from Gloebacter violaceus (GLIC) has been …
(nAChR) and the proton gated ion channel from Gloebacter violaceus (GLIC) has been …
Generalized detailed fluctuation theorem under nonequilibrium feedback control
M Ponmurugan - Physical Review E—Statistical, Nonlinear, and Soft …, 2010 - APS
It has been shown recently that the Jarzynski equality is generalized under nonequilibrium
feedback control [T. Sagawa and M. Ueda, Phys. Rev. Lett. 104, 090602 (2010) …
feedback control [T. Sagawa and M. Ueda, Phys. Rev. Lett. 104, 090602 (2010) …
Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations
D Lopes, S Jakobtorweihen, C Nunes… - Progress in lipid …, 2017 - Elsevier
Lipid membranes work as barriers, which leads to inevitable drug-membrane interactions in
vivo. These interactions affect the pharmacokinetic properties of drugs, such as their …
vivo. These interactions affect the pharmacokinetic properties of drugs, such as their …
New insights into the molecular mechanisms of general anaesthetics
PL Chau - British journal of pharmacology, 2010 - Wiley Online Library
This paper provides new insights of how general anaesthetic research should be carried out
in the future by an analysis of what we know, what we do not know and what we would like …
in the future by an analysis of what we know, what we do not know and what we would like …
Potential of mean force calculations of ligand binding to ion channels from Jarzynski's equality and umbrella sampling
Potential of mean force (PMF) calculations provide a reliable method for determination of the
absolute binding free energies for protein-ligand systems. The common method used for this …
absolute binding free energies for protein-ligand systems. The common method used for this …
Investigation on penetration of saffron components through lipid bilayer bound to spike protein of SARS-CoV-2 using steered molecular dynamics simulation
A Kordzadeh, AR Saadatabadi, A Hadi - Heliyon, 2020 - cell.com
A coronavirus identified as COVID-19 is the reason for an infection outbreak which is started
in December 2019. NO completely effective drugs and treatments are not recognized for this …
in December 2019. NO completely effective drugs and treatments are not recognized for this …
[HTML][HTML] Biophysical changes induced by xenon on phospholipid bilayers
Structural and dynamic changes in cell membrane properties induced by xenon, a volatile
anesthetic molecule, may affect the function of membrane-mediated proteins, providing a …
anesthetic molecule, may affect the function of membrane-mediated proteins, providing a …