Rare but important transition events between long lived states are a key feature 1 of many molecular systems. In many cases the computation of rare event statistics by direct 2 molecular dynamics (MD) simulations is infeasible even on the most powerful computers 3 because of the immensely long simulation timescales needed. Recently a technique for 4 spatial discretization of the molecular state...

Marginal structural models (MSMs) are causal models designed to adjust for time-dependent confounding in observational studies of time-varying treatments. MSMs are powerful tools for assessing causality with complicated, longitudinal data sets but have not been widely used by practitioners. The objective of this paper is to illustrate the fitting of an MSM for the causal effect of iron suppleme...

• A comprehensive picture of the shape-morphing phenomenon MSMs is highlighted. Materials and advanced 3D printing techniques for are discussed in detail. Programming (re-programming) actuation delivered Applications classified using a length-scale (macro/milli/micro/nanoscale) first time. Specific examples properties extensively used potential direction presented. Magnetoactive soft materials ...

It has recently become practical to construct Markov state models (MSMs) that reproduce the long-time statistical conformational dynamics of biomolecules using data from molecular dynamics simulations. MSMs can predict both stationary and kinetic quantities on long timescales (e.g. milliseconds) using a set of atomistic molecular dynamics simulations that are individually much shorter, thus add...

This study developed CE and ultra-high-pressure LC (UHPLC) methods coupled with UV detectors to characterize the metabolomic profiles of different rhubarb species. The optimal CE conditions used a BGE with 15 mM sodium tetraborate, 15 mM sodium dihydrogen phosphate monohydrate, 30 mM sodium deoxycholate, and 30% ACN v/v at pH 8.3. The optimal UHPLC conditions used a mobile phase composed of 0.0...

Perindopril arginine and Indapamide hemihydrate in combination were proven to have a synergistic antihypertensive impact when compared with the use of each component alone. Therefore, a new Ultra-High Performance Liquid Chromatography coupled with Ultraviolet detector (UHPLC-UV) method has been developed and subsequently validated for simultaneous determination of the anti-hypertensive combinat...

A new class of Marginal Structural Models (MSMs), History-Restricted MSMs (HRMSMs), was recently introduced for longitudinal data for the purpose of defining causal parameters which may often be better suited for public health research or at least more practicable than MSMs (6, 2). HRMSMs allow investigators to analyze the causal effect of a treatment on an outcome based on a fixed, shorter and...

We propose an efficient method for the prediction of protein folding rate constants and mechanisms. We use molecular dynamics simulation data to build Markovian state models (MSMs), discrete representations of the pathways sampled. Using these MSMs, we can quickly calculate the folding probability (P(fold)) and mean first passage time of all the sampled points. In addition, we provide technique...

OBJECTIVES To measure potential acceptability of rectal microbicides and to explore factors likely to affect their acceptability among men who have sex with men (MSM). METHODS Cross-sectional and retrospective surveys were conducted in this study. A questionnaire and a scale were used to measure the acceptability score for physical and functional characteristics of hypothetical rectal microbi...