Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density uctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential

Diffusion-based DNA target colocalization by thermodynamic mechanisms

In eukaryotic cell nuclei, a variety of DNA interactions with nuclear elements occur, which, in combination with intra- and inter- chromosomal cross-talks, shape a functional 3D architecture. In some cases they are organized by active, i.e. actin/myosin, motors. More often, however, they have been related to passive diffusion mechanisms. Yet, the crucial questions on how DNA loci recognize their target and are reliably shuttled to their destination by Brownian diffusion are still open. Here, we complement the current experimental scenario by considering a physics model, in which the interaction between distant loci is mediated by diffusing bridging molecules. We show that, in such a system, the mechanism underlying target recognition and colocalization is a thermodynamic switch-like process (a phase transition) that only occurs if the concentration and affinity of binding molecules is above a threshold, or else stable contacts are not possible. We also briefly discuss the kinetics of this "passive-shuttling" process, as produced by random diffusion of DNA loci and their binders, and derive predictions based on the effects of genomic modifications and deletions

Successful Implementation of a Window for Routine Antimicrobial Prophylaxis Shorter than That of the World Health Organization Standard

Objective. To evaluate the feasibility of implementation of the refined window for routine antimicrobial prophylaxis (RAP) of 30-74 minutes before skin incision compared to the World Health Organization (WHO) standard of 0-60 minutes. Design. Prospective study on timing of routine antimicrobial prophylaxis in 2 different time periods. Setting. Tertiary referral university hospital with 30,000 surgical procedures per year. Methods. In all consecutive vascular, visceral, and trauma procedures, the timing was prospectively recorded during a first time period of 2 years (A; baseline) and a second period of 1 year (B; after intervention). An intensive intervention program was initiated after baseline. The primary outcome parameter was timing; the secondary outcome parameter was surgical site infection (SSI) rate in the subgroup of patients undergoing cholecystectomy/colon resection. Results. During baseline time period A (3,836 procedures), RAP was administered 30-74 minutes before skin incision in 1,750 (41.0%) procedures; during time period B (1,537 procedures), it was administered in 914 (56.0%; P < .001). The subgroup analysis did not reveal a significant difference in SSI rate. Conclusions. This bundle of interventions resulted in a statistically significant improvement of timing of RAP even at a shortened window compared to the WHO standar

Quantitative analysis of chromatin compaction in living cells using FLIM-FRET

FRET analysis of cell lines expressing fluorescently tagged histones on separate nucleosomes demonstrates that variations in chromosome compaction occur during mitosis

Impact of Surgical Training on Incidence of Surgical Site Infection

Background: Despite availability of other training forms, tutorial assistance cannot be entirely replaced in surgical education. Concerns exist that tutorial assistance may lead to an increased rate of surgical site infection (SSI). The purpose of the present study was to investigate whether the risk of SSI is higher after surgery with tutorial assistance than after surgery performed autonomously by a fully trained surgeon. Methods: All consecutive visceral, vascular, and traumatological inpatient procedures at a Swiss University Hospital were prospectively recorded during a 24-month period, and the patients were followed for 12months to ascertain the occurrence of SSI. Using univariable and multivariable logistic regressions, we assessed the association of tutorial assistance surgery with SSI in 6,103 interventions. Results: Autonomously performed surgery was associated with SSI in univariable analysis (5.36% SSI vs. 3.81% for tutorial assistance, p=0.006). In multivariable analysis, the odds of SSI for tutorial assistance was no longer significantly lower (Odds Ratio [OR]=0.82; 95% Confidence Interval [CI]: 0.62-1.09; p=0.163). Conclusions: Surgical training does not lead to higher SSI rate if trainees are adequately supervised and interventions are carefully selected. Although other forms of training are useful, tutorial assistance in the operating room continues to be the mainstay of surgical educatio

A dynamical model reveals gene co-localizations in nucleus

Co-localization of networks of genes in the nucleus is thought to play an important role in determining gene expression patterns. Based upon experimental data, we built a dynamical model to test whether pure diffusion could account for the observed co-localization of genes within a defined subnuclear region. A simple standard Brownian motion model in two and three dimensions shows that preferential co-localization is possible for co-regulated genes without any direct interaction, and suggests the occurrence may be due to a limitation in the number of available transcription factors. Experimental data of chromatin movements demonstrates that fractional rather than standard Brownian motion is more appropriate to model gene mobilizations, and we tested our dynamical model against recent static experimental data, using a sub-diffusion process by which the genes tend to colocalize more easily. Moreover, in order to compare our model with recently obtained experimental data, we studied the association level between genes and factors, and presented data supporting the validation of this dynamic model. As further applications of our model, we applied it to test against more biological observations. We found that increasing transcription factor number, rather than factory number and nucleus size, might be the reason for decreasing gene co-localization. In the scenario of frequency-or amplitude-modulation of transcription factors, our model predicted that frequency-modulation may increase the co-localization between its targeted genes