The multi-scale polarizable pseudo-particle solvent coarse-grained approach: From NaCl salt solutions to polyelectrolyte hydration.

We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain in which each solvent particle corresponds to a single water molecule) and the magnitude of solute/solvent short range polarization damping effects are shown to be pivotal to model NaCl salty aqueous solutions and the hydration of charged systems, such as the hydrophobic polyelectrolyte polymer that we have recently investigated [Masella et al., J.

Early Steps in the O Scavenger Process in the Aqueous Phase: Hydrazine vs DEHA.

We investigate the first direct proton abstraction reactions from reducing agents () hydrazine and diethyl hydroxylamine (DEHA), toward dioxygen (O) in the aqueous phase, spanning ambient to high-temperature conditions. Quantum chemistry methods and molecular dynamics simulations are employed in this study. Quantum chemistry methods are used to analyze the quasi-equilibrium between a reactive conformation and a transition state in the [,O] cluster.

Chitosan Polysaccharides from a Polarizable Multiscale Approach.

We report simulations of chitosan polysaccharides in the aqueous phase, at infinite dilute conditions and zero ionic strength. Those simulations are performed by means of a polarizable multiscale modeling scheme that relies on a polarizable force field to model solutes and on a polarizable solvent coarse grained approach. Force field parameters are assigned only from quantum chemistry data.

Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors.

We present a hybrid, multi-method, computational scheme for protein/ligand systems well suited to be used on modern and forthcoming massively parallel computing systems. The scheme relies on a multi-scale polarizable molecular modeling, approach to perform molecular dynamics simulations, and on an efficient Density Functional Theory (DFT) linear scaling method to post-process simulation snapshots. We use this scheme to investigate recent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 virus.

Beyond the Surgical Safety Checklist: Using Intraoperative Handoff to Facilitate Team Situation Awareness in the OR.

Background: The surgical safety checklist (SSC) has been credited with improving team situation awareness (SA) in the operating room. Although the SSC may support team SA at the outset of the operative case, intraoperative handoff provides an opportunity for either SA breakdown or, more preferably, SA reinforcement. High-functioning surgical teams demonstrate a high level of continued SA, whereas teams deficient in SA are more likely to be affected by surgical errors and adverse events.