Search results for "QM"
showing 10 items of 284 documents
The interaction of DNA with metal complexes: experimental and computational studies
2011
Quantifying Vegetation Biophysical Variables from Imaging Spectroscopy Data: A Review on Retrieval Methods
2019
An unprecedented spectroscopic data stream will soon become available with forthcoming Earth-observing satellite missions equipped with imaging spectroradiometers. This data stream will open up a vast array of opportunities to quantify a diversity of biochemical and structural vegetation properties. The processing requirements for such large data streams require reliable retrieval techniques enabling the spatiotemporally explicit quantification of biophysical variables. With the aim of preparing for this new era of Earth observation, this review summarizes the state-of-the-art retrieval methods that have been applied in experimental imaging spectroscopy studies inferring all kinds of vegeta…
Détection automatique des repères visuels associés à la dépression
2018
Depression is the most prevalent mood disorder worldwide having a significant impact on well-being and functionality, and important personal, family and societal effects. The early and accurate detection of signs related to depression could have many benefits for both clinicians and affected individuals. The present work aimed at developing and clinically testing a methodology able to detect visual signs of depression and support clinician decisions.Several analysis pipelines were implemented, focusing on motion representation algorithms, including Local Curvelet Binary Patterns-Three Orthogonal Planes (LCBP-TOP), Local Curvelet Binary Patterns- Pairwise Orthogonal Planes (LCBP-POP), Landma…
Ventajas de la aplicación del EFQM en la gestión de un centro de drogas
2010
Desde la puesta en marcha de los primeros recursos para la atención a las drogodependencias, esta labor, se materializa en el quehacer de los equipos multiprofesionales, que con los años han visto ampliada su composición para dar respuesta a un fenómeno dinámico, de salud pública, con aparición de nuevas drogas y nuevos perfiles de consumidores.No obstante, a pesar de la ampliación de recursos tanto materiales como profesionales en términos generales, puede afirmarse que en estos dispositivos se carece de la necesaria protocolización de la intervención, del mismo modo, la gestión de los centros se ha realizado sin la pertinente acreditación ni homologación. Esta situación provoca, entre otr…
Protocol for rational design of covalently interacting inhibitors.
2014
The inhibition potencies of covalent inhibitors mainly result from the formation of a covalent bond to the enzyme during the inhibition mechanism. This class of inhibitors has essentially been ignored in previous target-directed drug discovery projects because of concerns about possible side effects. However, their advantages, such as higher binding energies and longer drug-target residence times moved them into the focus of recent investigations. While the rational design of non-covalent inhibitors became standard the corresponding design of covalent inhibitors is still in its early stages. Potent covalent inhibitors can be retrieved from large compound libraries by covalent docking approa…
Frontiers of metal-coordinating drug design
2020
INTRODUCTION: The occurrence of metal ions in biomolecules is required to exert vital cellular functions. Metal-containing biomolecules can be modulated by small-molecule inhibitors targeting their metal-moiety. As well, the discovery of cisplatin ushered the rational discovery of metal-containing-drugs. The use of both drug types exploiting metal–ligand interactions is well established to treat distinct pathologies. Therefore, characterizing and leveraging metal-coordinating drugs is a pivotal, yet challenging, part of medicinal chemistry. AREA COVERED: Atomic-level simulations are increasingly employed to overcome the challenges met by traditional drug-discovery approaches and to compleme…
How to keep patient case sheet flows under control? A subset of ad hoc indicators and its statistical control in a healthcare organization.
2009
Development of a TaqMan PCR assay for the identification of the non-native copepod Acartia tonsa, and detection of this species in Norwegian coastal …
2021
Abstract Molecular based assays for detection of species are a powerful tool to supplement morphological methods that may be time and labor intensive. Here we describe a sensitive TaqMan real time polymerase chain reaction assay that specifically detects the presence of Acartia tonsa in mixed plankton samples. The assay is used to find this non-native copepod in samples collected in Norwegian coastal waters.
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
2017
International audience; We present the implementation of a Born-Oppenheimer (BO) hybrid Quantum Mechan-ics/Molecular Mechanics (QM/MM) Molecular Dynamics (MD) strategy using Density Functional Theory (DFT) and the polarizable AMOEBA force field. This approach couples the Gaussian and Tinker suite of programs through a variational formalism allowing for a full self-consistent relaxation of both the AMOEBA induced dipoles and the DFT electronic density at each MD step. As the DFT SCF cycles are the limiting factor in terms of computational efforts and MD stability, we focus on the latter aspect and compare the Time-Reversible BO (TR– BO) and the Extended BO Lagrangian approaches (XL–BO) to th…
Alcohol consumption and hormonal alterations related to muscle hypertrophy: a review
2014
Detrimental effects of acute and chronic alcohol (ethanol) consumption on human physiology are well documented in the literature. These adversely influence neural, metabolic, cardiovascular, and thermoregulatory functions. However, the side effects of ethanol consumption on hormonal fluctuations and subsequent related skeletal muscle alterations have received less attention and as such are not entirely understood. The focus of this review is to identify the side effects of ethanol consumption on the major hormones related to muscle metabolism and clarify how the hormonal profiles are altered by such consumption.