Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24813
Abstract: We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen‐density embedding (FDE) with continuum solvation models, in particular the conductor‐like screening model (COSMO). FDE provides… read more here.
Keywords: density embedding; like screening; response properties; frozen density ... See more keywords
How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25669
Abstract: We illustrate the domain decomposition Conductor-like Screening Model (ddCOSMO) implementation and how to couple it with an existing classical or quantum mechanical (QM) code. We review in detail what input needs to be provided to… read more here.
Keywords: like screening; conductor like; domain decomposition; screening model ... See more keywords
Development and validation of a screening model for diabetes mellitus in patients with periodontitis in dental settings
Sign Up to like & getrecommendations! Published in 2020 at "Clinical Oral Investigations"
DOI: 10.1007/s00784-020-03281-w
Abstract: Objectives To identify predictors in patient profiles and to develop, internally validate, and calibrate a screening model for diabetes mellitus (DM) in patients with periodontitis in dental settings Materials and methods The study included 204… read more here.
Keywords: status; periodontitis dental; dental settings; patients periodontitis ... See more keywords
Zebrafish as the toxicant screening model: Transgenic and omics approaches.
Sign Up to like & getrecommendations! Published in 2021 at "Aquatic toxicology"
DOI: 10.1016/j.aquatox.2021.105813
Abstract: The production of large amounts of synthetic industrial and biomedical compounds, together with environmental pollutants, poses a risk to our ecosystem and induces negative effects on the health of wildlife and human beings. With the… read more here.
Keywords: omics approaches; toxicant screening; zebrafish toxicant; toxicology ... See more keywords
Development of roadway link screening model for regional-level near-road air quality analysis: A case study for particulate matter
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2020.117677
Abstract: Abstract Conducting high-resolution air quality analysis by applying microscale dispersion models at the regional scale poses a formidable computing challenge, because a huge number of receptors and the extensive network of roadway links (emission sources)… read more here.
Keywords: link; model; quality analysis; air quality ... See more keywords
Removal of Perfluorooctanoic Acid from Water Using a Hydrophobic Ionic Liquid Selected Using the Conductor-like Screening Model for Realistic Solvents.
Sign Up to like & getrecommendations! Published in 2022 at "Environmental science & technology"
DOI: 10.1021/acs.est.1c08537
Abstract: The conductor-like screening model for realistic solvents was used to identify ionic liquids (ILs) to efficiently extract perfluorooctanoic acid (PFOA). The infinite dilution chemical potentials of PFOA in 14 000 ILs were calculated and used as… read more here.
Keywords: conductor like; screening model; model realistic; perfluorooctanoic acid ... See more keywords
Design and Characterization of Sugar-Based Deep Eutectic Solvents Using Conductor-like Screening Model for Real Solvents
Sign Up to like & getrecommendations! Published in 2018 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.8b02042
Abstract: Inspired by the lack of characterization of natural eutectic and deep eutectic (DES) systems, we studied the solid–liquid equilibria (SLE) of binary and ternary mixtures involving choline chloride and sugars. The densities, viscosities and solvatochromic… read more here.
Keywords: sugar based; model; deep eutectic; like screening ... See more keywords
Direct nose to brain delivery of small molecules: critical analysis of data from a standardized in vivo screening model in rats
Sign Up to like & getrecommendations! Published in 2020 at "Drug Delivery"
DOI: 10.1080/10717544.2020.1837291
Abstract: Abstract The blood–brain barrier (BBB) is often a limiting factor for getting drugs in the brain. Bypassing the BBB by intranasal (IN), or also called nose to brain (NTB), route is an interesting and frequently… read more here.
Keywords: brain delivery; delivery; small molecules; brain ... See more keywords
Abstract 1467: A novel screening model to identify EWS::FLI1 regulators and their consequences on Ewing sarcoma plasticity
Sign Up to like & getrecommendations! Published in 2023 at "Cancer Research"
DOI: 10.1158/1538-7445.am2023-1467
Abstract: Ewing sarcoma (ES) is a rare, highly aggressive cancer of the bone and soft tissues that mainly affects children and young adults. The most common driver of ES is a chromosomal translocation between the EWSR1… read more here.
Keywords: ewing sarcoma; model identify; screening model; ef1 ... See more keywords
Development and external validation of a novel nomogram for screening Chinese Lynch syndrome: based on a multicenter, population study
Sign Up to like & getrecommendations! Published in 2021 at "Therapeutic Advances in Medical Oncology"
DOI: 10.1177/17588359211023290
Abstract: Background: This multicenter study aimed to reveal the genetic spectrum of colorectal cancer (CRC) with deficient mismatch repair (dMMR) and build a screening model for Lynch syndrome (LS). Methods: Through the immunohistochemical (IHC) screening of… read more here.
Keywords: external validation; novel nomogram; model; crc patients ... See more keywords
A simple covert hepatic encephalopathy screening model based on blood biochemical parameters in patients with cirrhosis
Sign Up to like & getrecommendations! Published in 2022 at "PLOS ONE"
DOI: 10.1371/journal.pone.0277829
Abstract: Aim Covert hepatic encephalopathy (CHE) adversely affects clinical outcomes in patients with liver cirrhosis, although its diagnosis is difficult. This study aimed to establish a simple CHE screening model based on blood-related biochemical parameters. Methods… read more here.
Keywords: screening model; hepatic encephalopathy; sche score; che ... See more keywords