The physical properties of lipid bilayers are sensitive to the specific type and composition lipids that make up many different types cell membranes. Studying model representative heterogeneous compositions can provide key insights into membrane functionality. In this work, we use atomistic molecular dynamics simulations characterize in a number bilayer membranes varying composition. We first examine basic properties, such as area, volume, thickness, simple, homogeneous comprising several...

Biological bilayer membranes typically contain varying amounts of lamellar and nonlamellar lipids. Lamellar lipids, such as dioleoylphosphatidylcholine (DOPC), are defined by their tendency to form the phase, ubiquitous in biology. Nonlamellar dioleoylphosphatidylethanolamine (DOPE), prefer instead phases, which mostly nonbiological. However, lipids mix with biomembrane structures that remain overall lamellar. Importantly, changes vs lipid composition believed affect membrane function...

We present a new dual-resolution approach for coupling atomistic and coarse-grained models in molecular dynamics simulations of hydrated systems. In particular, point dipolar water model is used to solvate molecules represented with standard all-atom force fields. A unique characteristic our methodology that the mixing resolutions direct, meaning no additional or ad hoc scaling factors, intermediate regions, extra sites are required. To validate methodology, we compute hydration free energy...

The response of lipid membranes to changes in external pressure is important for many biological processes, and it can also be exploited technological applications. In this work, we employ all-atom molecular dynamics simulations characterize the physical properties phospholipid bilayers brought about by high (1000 bar). particular, study how differs, relation different chain unsaturation levels, comparing monounsaturated 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) biunsaturated...

Passive permeation through lipid membranes is an essential process in biology. In vivo typically consist of mixtures lamellar and nonlamellar lipids. Lamellar lipids are characterized by their tendency to form sheet-like structures, which predominant nature. Nonlamellar lipids, when isolated, instead more geometrically complex phases. While mixed lamellar/nonlamellar tend adopt the ubiquitous bilayer structure, presence known have profound effects on key membrane properties, such as internal...

The resistance of pathogens to traditional antibiotics is currently a global issue enormous concern. As the discovery and development new become increasingly challenging, synthetic antimicrobial lipopeptides (AMLPs) are now receiving renewed attention as class agents. In contrast antibiotics, AMLPs act by physically disrupting cell membrane (rather than targeting specific proteins), thus reducing risk inducing bacterial resistance. this study, we use microsecond-timescale atomistic molecular...

The ELBA coarse-grained model describes a water molecule as single-site Lennard-Jones particle embedded with point dipole. was previously reported to capture several properties of real relatively high accuracy, while being up two orders magnitude more computationally efficient than atomistic models. Here, we ‘stress test’ the by investigating temperature and pressure dependences most important properties, liquid density self-diffusion coefficient. In particular, molecular dynamics...

The release of airborne hazardous substances in the atmosphere has a direct effect on human health as, during inhalation, an amount concentration is inserted through respiratory system into body, which can cause serious or even irreparable damage health. One key problems such cases prediction maximum individual exposure. Current state art methods, are based cumulative distribution function and require knowledge variance intermittency factor, have limitations. Recently, authors proposed...