We combine dynamic self-consistent field theory with the string method to calculate minimum energy path membrane pore formation and rupture. In regime where nucleation can occur on experimentally relevant time scales, structure of critical nucleus is between a solvophilic stalk locally thinned membrane. Classical fails capture these molecular details significantly overestimates free barrier. Our results suggest that thermally nucleated rupture may be an important factor for low strains...

We establish an appropriate thermodynamic framework for determining the optimal genome length in electrostatically driven viral encapsidation. Importantly, our analysis includes electrostatic potential due to Donnan equilibrium, which arises from semipermeable nature of capsid, i.e., permeable small mobile ions but impermeable charged macromolecules. Because most macromolecules cellular milieu are negatively charged, provides additional driving force In contrast previous theoretical studies,...

The formation and closure of aqueous pores in lipid bilayers is a key step various biophysical processes. Large are well described by classical nucleation theory, but the free-energy landscape small, biologically relevant has remained largely unexplored. existence small metastable ``prepores'' was hypothesized decades ago from electroporation experiments, resolving prepores theoretical models challenging. Using two complementary methods---atomistic simulations self-consistent field theory...

We perform molecular dynamics simulations on a set of ionomer melts in the presence static, external electric field. employ same coarse-grained bead–spring model from our previous simulations, which characterized zero-field morphologies and isolated or percolated ionic aggregates observed these systems. Here we investigate field effects aggregates. In linear response regime, morphology both is unaltered because force between two ions at contact much stronger than an ion due to However,...

We develop a mechanochemical model for the dynamics of cellulase, two-domain enzyme connected by peptide linker, as it extracts and hydrolyzes cellulose polymer from crystalline substrate. consider two random walkers, representing catalytic domain (CD) carbohydrate binding module (CBM), whose rates stepping are biased coupling through linker energy required to lift surface. Our results show that length stiffness play critical role in cooperative action CD CBM domains that, given length,...

To compare the cognitive profile of older patients with schizophrenia to those other neuropsychiatric disorders assessed in a hospital-based memory clinic.Demographic, clinical, and data all referred clinic at Centre for Addiction Mental Health between April 1, 2006 August 15, 2008 were reviewed. We then identified four groups with: (1) late-life (LLS) no dementia or depression (DEP); (2) Alzheimer's disease (AD); (3) DEP LLS; (4) normal cognition (NC) LLS.The did not differ demographic...

Within self-consistent field theory, we develop an "on-the-fly" string method to compute the minimum free energy path for several activated processes involving a charged, solvophobic nanoparticle and lipid membrane. Under tensions well below mechanical stability limit of membrane, in regime where event can occur on experimentally relevant time scales, our study suggests that there be at least three competing pathways crossing membrane: (1) particle-assisted membrane rupture, (2) particle...

Using self-consistent field theory (SCFT), we develop an accurate, local expression for the stress profiles in membranes and soft matter interfaces, general. The bond stresses are expressed terms of pre-computed chain propagators, which used to describe statistical weight molecules therefore require minimal additional calculations. In addition, overcome resolution limit molecular length by including Irving Kirkwood assignment recover a constant normal profile across interface. this theory,...

The flexibility of network communication within Internet protocols is fundamental to function, yet this same permits the possibility malicious use. In particular, behavior can masquerade as benign traffic, thus evading systems designed catch misuse resources. However, perfect imitation traffic difficult, meaning that small unintentional deviations from normal occur. Identifying these requires defenders know what features reveal behavior. Herein, we present an application compression-based...

Progress in modern biology is being driven, part, by the large amounts of freely available data public resources such as International Nucleotide Sequence Database Collaboration (INSDC), world's primary database biological sequence (and related) information. INSDC and similar databases have dramatically increased pace fundamental discovery enabled a host innovative therapeutic, diagnostic, forensic applications. However, high-value, openly shared with high degree assumed trust, these...

We perform molecular dynamics simulations of a coarse-grained model ionomer melts in an applied oscillating electric field. The frequency-dependent conductivity and susceptibility are calculated directly from the current density polarization density, respectively. At high frequencies, we find peak real part due to plasma oscillations ions. lower dynamic response ionomers depends on ionic aggregate morphology system, which consists either percolated or isolated aggregates. show that field can...

Controllable end-to-end alignment of nanorods in polymer films would enable new applications, especially for metallic nanorods, where coupling surface plasmon resonances can lead to enhanced electric fields (hot spots) between nanorod ends. To achieve alignment, we investigate the dispersion and aggregation behavior brush-coated a chemically identical homopolymer matrix using self-consistent field theory (SCFT). We find good agreement with previous DFT calculations experiments side-by-side...

We describe a two-dimensional (2D), four-color fluorescence resonance energy transfer (FRET) scheme, in which the conformational dynamics of protein is followed by simultaneously observing FRET signal from two different donor-acceptor pairs. For general class models that assume Markovian dynamics, we relate properties emission correlation functions to rates elementary kinetic steps model. further use toy folding model treats proteins as chains with breakable cross-links examine relationship...

Electrostatics plays an important role in the self-assembly of amphiphilic peptides. To develop a molecular understanding electrostatic interactions, we coarse-grained model peptide and apply self-consistent field theory to investigate assembly into variety aggregate nanostructures. We find that presence distribution charged groups on hydrophilic branches can modify configuration from extended collapsed. This change influences packing spherical micelles, cylindrical micelles (nanofibers), or...

THIS STUDY ASSESSES FAMILY day care educators' readiness for increasing their knowledge and skills in promoting children's social emotional wellbeing by applying the Transtheoretical Model of Change conceptual framework. Forty-eight educators one family scheme, a low socioeconomic area Victoria, Australia participated telephone interviews. Their to improve was classified according stages change model. A high proportion were into action or maintenance stage. Educators reported range...

We combine the string method with self-consistent field theory to compute most probable transition pathway, i.e. minimum free energy path, for insertion of Janus and protein-like nanoparticles into a polymer membrane bilayer. The makes no assumptions in reaction coordinate overcomes long timescales challenge associated simulating rare events. Our study suggests that one approach building functional polymer–nanoparticle composite membranes oriented is through electrostatic interactions. In...

Lipid bilayer-coated mesoporous silica nanoparticles are unique core–shell nanomaterials currently being developed as drug delivery vehicles. To improve cargo loading and biocirculation, the pore structure surface chemistry of particle have been modified well characterized. However, an understanding release mechanisms from cellular uptake pathways remains largely unexplored. Here, we present a study mechanism lipid particles induced by endosomal-like pH change 7.4 to 5.0. We found that this...

We present a new method for boundary detection within sequential data using compression-based analytics. Our approach is to approximate the information distance between two adjacent sliding windows sequence. Large values in metric are indicative of locations. A algorithm developed, referred as (SLID), that provides fast, accurate, and robust approximation normalized distance. modified smoothed z-score used locate peaks metric, indicating variety sources considered, including text audio,...

We address the dissonance in formal study of trust artificial intelligence (AI) by presenting a simple model that connects two most-commonly cited definitions trust. This can be largely attributed to fact expressions are familiar us, but abstract concepts we formally not. To illustrate, consider what it means your car navigation system. You might say you system’s ability recommend best route during rush hour. However, when comes down it, may opt stay on standard route. Your words express as...

The full implications of sharing genomic information are still largely unknown. Understanding what attributes can be inferred from available is therefore a critical part privacy and security. We show that compression analytics successful at classifying, or inferring, unknown sequences without the need for predefined feature set with very little training data. Compression perform best when predictable elements within sequence local; however, long range dependencies ubiquitous in human genome....

Compression analytics have gained recent interest for application in malware classification and digital forensics. This is due to the fact that compression rely on measured similarity between byte sequences datasets without requiring prior feature extraction; other words, these methods are featureless. Being featureless makes particularly appealing computer security applications, where good static features either unknown or easy circumvent by adversaries. However, previous based relied...