sobolevnrm's Weinstein:H [5 articles]

Abstract

We use a self-consistent mean-field theory, designed to investigate membrane reshaping and lipid demixing upon interaction with proteins, to explore BAR domains interacting with large patches of lipid membranes of heterogeneous compositions. The computational model includes contributions to the system free energy from electrostatic interactions and elastic energies of the membrane, as well as salt and lipid mixing entropies. The results from our simulation of a single adsorbing Amphiphysin BAR dimer indicate that it is capable of stabilizing a significantly curved ...

Abstract

An unresolved question about GPCR function is the role of membrane components in receptor stability and activation. In particular, cholesterol is known to affect the function of membrane proteins, but the details of its effect on GPCRs are still elusive. Here, we describe how cholesterol modulates the behavior of the TM1-TM2-TM7-helix 8(H8) functional network that comprises the highly conserved NPxxY(x)(5,6)F motif, through specific interactions with the receptor. The inferences are based on the analysis of microsecond length molecular dynamics (MD) simulations ...

Abstract

As charged macromoleculules adsorb and diffuse on cell membranes in a large variety of cell signaling processes, they can attract or repel oppositely charged lipids. This results in lateral membrane rearrangement and affects the dynamics of protein function. To address such processes quantitatively we introduce a dynamic mean-field scheme that allows self-consistent calculations of the equilibrium state of membrane-protein complexes following such lateral reorganization of the membrane components, and serves to probe kinetic details of the process. Applicable to membranes with ...

Abstract

One of the major factors distinguishing molecular processes in vivo from biochemical experiments in vitro is the effect of the environment produced by macromolecular crowding in the cell. To achieve a realistic modeling of processes in the living cell based on biochemical data, it becomes necessary, therefore, to consider such effects. We describe a protocol based on Brownian dynamics simulation to characterize and quantify the effect of various forms of crowding on diffusion and bimolecular association in a simple model of ...

Abstract

Molecular dynamics simulations of interfacial systems such as phospholipid bilayers require experimental estimates of either the surface area per lipid or the surface tension (). To investigate the mode of selection of values, we have carried out the molecular dynamics (MD) simulations described here for a neat DMPC bilayer comprising 90 lipids using NPNT and NPNAT ensembles. Influence of values coupled with the effect of force truncation for both NPNT and NPNAT ensembles was analyzed in multiple simulations. The membrane structural ...