Although synthetic cationic polymers represent a promising class of effective antibacterial agents, the molecular mechanisms behind their antimicrobial activity remain poorly understood. To this end, we employ atomic-scale dynamics simulations to explore adsorption several linear different chemical structure and protonation (polyallylamine (PAA), polyethylenimine (PEI), polyvinylamine (PVA), poly-l-lysine (PLL)) on model bacterial membranes (4:1 mixture zwitterionic phosphatidylethanolamine...

TMEM16A is a Ca 2+ -activated Cl − channel that has crucial roles in various physiological and pathological processes. However, the structure of open state mechanism -induced pore opening have remained elusive. Using extensive molecular dynamics simulations, protein prediction, patch-clamp electrophysiology, we demonstrate opens hydrated -conductive via pi-helical transition transmembrane segment 4 (TM4). We also describe coupling links to conformational changes TMEM16A. Furthermore,...

Synthetic cationic polymers represent a promising class of delivery vectors for gene therapy. Here, we employ atomistic molecular dynamics simulations to gain insight into the structure and properties complexes DNA with four linear polycations: polyethylenimine (PEI), poly-l-lysine (PLL), polyvinylamine (PVA), polyallylamine (PAA). These polycations differ in their polymer geometries, protonation states, hydrophobicities backbone chains. Overall, our results demonstrate first time existence...

Abstract TMEM16 lipid scramblases transport lipids and also operate as ion channels with highly variable selectivities various physiological functions. However, their molecular mechanisms of conduction selectivity remain largely unknown. Using computational electrophysiology simulations at atomistic resolution, we identified the main ion-conductive state scramblases, in which an permeation pathway is lined by headgroups that directly interact permeating ions a voltage polarity-dependent...

Cellulose is an important biocompatible and nontoxic polymer widely used in numerous biomedical applications. The impact of cellulose-based materials on cells and, more specifically, plasma membranes that surround cells, however, remains poorly understood. To this end, here, we performed atomic-scale molecular dynamics simulations phosphatidylcholine (PC) phosphatidylethanolamine (PE) bilayers interacting with the surface a cellulose crystal. Both biased umbrella sampling unbiased clearly...

Molecular-level insight into the interactions of phospholipid molecules with cellulose is crucial for development novel cellulose-based materials wound dressing. Here we employ state-of-the-art computer simulations to unlock first time molecular mechanisms behind such interactions. To this end, performed a series atomic-scale dynamics bilayers on crystalline support at various hydration levels bilayer leaflets next surface. Our findings clearly demonstrate existence strong between polar...

Electrostatic forces drive a wide variety of biomolecular processes by defining the energetics interaction between biomolecules and charged substances. Molecular dynamics (MD) simulations provide trajectories that contain ensembles structural configurations sampled their environment. Although this information can be used for high-resolution characterization electrostatics, it has not yet been possible to calculate electrostatic potentials from MD in way allowing quantitative connection...

Synthetic cationic polymers constitute a wide class of polymeric biocides. Commonly their antimicrobial effect is associated to interaction with bacterial membranes. In the present study we analyze various model membranes comprised mixture phosphatidylethanolamine (PE) and phosphatidylglycerol (PG). We describe polymer-membrane as process modification surface charge. It well known that small monovalent inorganic cations (Na+, K+) cannot overcharge bilayer containing anionic lipids. contrast,...

Abstract Cellulose is an important biocompatible and nontoxic polymer widely used in numerous biomedical applications. The impact of cellulose-based materials on cells and, more specifically, plasma membranes that surround cells, however, remains poorly understood. To this end, here we performed atomic-scale molecular dynamics (MD) simulations phosphatidylcholine (PC) phosphatidylethanolamine (PE) bilayers interacting with the surface a cellulose crystal. Both biased umbrella sampling...