Extrafine single inhaler triple therapy effectiveness in COPD patients previously treated with multiple-inhaler triple therapy: the TRIWIN study.

Background: The extrafine single inhaler triple therapy (efSITT) containing beclomethasone dipropionate/formoterol fumarate/glycopyrronium 87/5/9 μg has proved to be efficacious in patients with chronic obstructive pulmonary disease (COPD) in randomized control trials.

Objective: TRIWIN study evaluated the effectiveness of efSITT delivering beclomethasone dipropionate/formoterol fumarate/glycopyrronium 87/5/9 μg in COPD patients previously treated with multiple-inhaler triple therapy (MITT) in a real-world study in Greece.

Design: Prospective, multicenter, observational, non-interventional study was conducted over 24 weeks.

A community effort in SARS-CoV-2 drug discovery.

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against COVID-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors.

DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features.

Computational methods for virtual screening can dramatically accelerate early-stage drug discovery by identifying potential hits for a specified target. Docking algorithms traditionally use physics-based simulations to address this challenge by estimating the binding orientation of a query protein-ligand pair and a corresponding binding affinity score. Over the recent years, classical and modern machine learning architectures have shown potential for outperforming traditional docking algorithms.

Variational model for the delayed collapse of Bose-Einstein condensates.

We present an action that can be used to study variationally the collapse of Bose-Einstein condensates. This action is real, even though it includes dissipative terms. It adopts long-range interactions between the atoms, so that there is always a stable minimum of the energy, even if the remaining number of atoms is above the number that in the case of local interactions is the critical one.

Evolution of a Bose-Einstein condensate in a rapidly expanding circular box.

We examine the evolution of the ground state of a Bose-Einstein condensate in a two-dimensional circular box, the wall of which is initially at rest and then recedes with large and constant speed. The final state of the condensate depends on the rapidity of the expansion of the box. If the number of atoms in the condensate is small compared to the dimensionless speed of the wall, then the condensate becomes a mixture of excitations and follows the expansion of the box, leaving empty though an increasingly larger region between the condensate boundary and the wall.

Piecewise linear emulator of the nonlinear Schrödinger equation and the resulting analytic solutions for Bose-Einstein condensates.

We emulate the cubic term Psi(3) in the nonlinear Schrödinger equation by a piecewise linear term, thus reducing the problem to a set of uncoupled linear inhomogeneous differential equations. The resulting analytic expressions constitute an excellent approximation to the exact solutions, as is explicitly shown in the case of the kink, the vortex, and a delta function trap. Such a piecewise linear emulation can be used for any differential equation where the only nonlinearity is a Psi(3) one.

Piecewise linear emulation of propagating fronts as a method for determining their speeds.

We use piecewise linear terms to emulate the polynomial nonlinear terms in a typical reaction-diffusion equation, replacing it thus with a set of simple linear inhomogeneous differential equations. The resulting analytic solution constitutes an excellent approximation to the exact propagating front, as is explicitly shown in the case of cubic and quintic nonlinearities, yielding also the correct value for the physically selected speed of the observable front. Such a piecewise linear emulation can be used for any nonlinearity, giving therefore a very reliable and accurate method for determining the selected speed of fronts invading unstable states, especially pushed fronts.

Speed selection mechanism for propagating fronts in reaction-diffusion systems with multiple fields.

We introduce a speed selection mechanism for front propagation in reaction-diffusion systems with multiple fields. This mechanism applies to pulled and pushed fronts alike, and operates by restricting the fields to large finite intervals in the comoving frames of reference. The unique velocity for which the center of a monotonic solution for a particular field is insensitive to the location of the ends of the finite interval is the velocity that is physically selected for that field, making thus the solution approximately translation invariant.