Target-based drug repurposing against Candida albicans-A computational modeling, docking, and molecular dynamic simulations study.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of cellular biochemistry"
DOI: 10.1002/jcb.30163
Abstract: The emergence of multidrug-resistant strains of Candida albicans has become a global threat mostly due to co-infection with immune-compromised patients leading to invasive candidiasis. The life-threatening form of the disease can be managed quickly and… read more here.
Keywords: drug repurposing; dynamic simulations; target; drug ... See more keywords
Molecular Modelling Approaches for the Analysis of Histamine Receptors and Their Interaction with Ligands.
Sign Up to like & getrecommendations! Published in 2017 at "Handbook of experimental pharmacology"
DOI: 10.1007/164_2016_113
Abstract: Several experimental techniques to analyse histamine receptors are available, e.g. pharmacological characterisation of known or new compounds by different types of assays or mutagenesis studies. To obtain insights into the histamine receptors on a molecular… read more here.
Keywords: dynamic simulations; modelling approaches; histamine receptors; molecular modelling ... See more keywords
Molecular Dynamic Simulations to Probe Water Permeation Pathways of GPCRs.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9121-1_2
Abstract: Rhodopsin is a light-driven G protein-coupled receptor mediating signal transduction in eyes. The molecular dynamics (MD) simulations are powerful computational tools to investigate molecular behavior of proteins and internal water molecules which are related to… read more here.
Keywords: simulations probe; probe water; water; dynamic simulations ... See more keywords
Sedative Effects of Daidzin, Possibly Through the GABAA Receptor Interaction Pathway: In Vivo Approach with Molecular Dynamic Simulations
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Molecular Neuroscience"
DOI: 10.1007/s12031-024-02261-z
Abstract: The soy isoflavone daidzin (DZN) has been considered a hopeful bioactive compound having diverse biological activities, including anxiolytic, memory-enhancing, and antiepileptic effects, in experimental animals. However, its sedative and hypnotic effects are yet to be… read more here.
Keywords: receptor; molecular dynamic; dzn; gabaa receptor ... See more keywords
Dynamic simulations of the HL-LHC cryogenic system during beam operation
Sign Up to like & getrecommendations! Published in 2021 at "Cryogenics"
DOI: 10.1016/j.cryogenics.2020.103214
Abstract: Abstract This paper presents a set of dynamic simulations performed on the future High Luminosity Large Hadron Collider (HL-LHC) cryogenic system. The objectives of these simulations are to provide main pressure, temperature and flow transients… read more here.
Keywords: beam operation; system; lhc cryogenic; dynamic simulations ... See more keywords
Bridging the gap between macroscopic electrochemical measurements and microscopic molecular dynamic simulations: Porous carbon supercapacitor with ionic liquids
Sign Up to like & getrecommendations! Published in 2018 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2018.09.016
Abstract: Abstract We apply a combination of experimental measurements and molecular dynamic (MD) simulations to describe imidazolium ionic liquids with porous carbon electrode. On the experiment's side, electrochemical measurements are conducted on two types of porous… read more here.
Keywords: carbon; dynamic simulations; molecular dynamic; ionic liquids ... See more keywords
Sustainable energy design of cruise ships through dynamic simulations: Multi-objective optimization for waste heat recovery
Sign Up to like & getrecommendations! Published in 2020 at "Energy Conversion and Management"
DOI: 10.1016/j.enconman.2020.113166
Abstract: Abstract Modern cruise ships are energivorous systems and their design is challenging due to stringent restrictions on the environmental impact recently imposed by the International Maritime Organization. Nowadays, energy saving technologies and strategies for ships… read more here.
Keywords: energy; waste heat; dynamic simulations; cruise ... See more keywords
Molecular Dynamic Simulations of Fibrous Distillation Membranes
Sign Up to like & getrecommendations! Published in 2018 at "International Communications in Heat and Mass Transfer"
DOI: 10.1016/j.icheatmasstransfer.2018.09.012
Abstract: Abstract The rate of heat and mass transfer through distillation membranes is typically estimated using an over-simplified, straight-cylindrical-pore approach coupled with several empirical correction factors that are included to compensate for the simplicity of the… read more here.
Keywords: simulations fibrous; dynamic simulations; molecular dynamic; heat mass ... See more keywords
Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Pharmaceutical Analysis"
DOI: 10.1016/j.jpha.2017.07.006
Abstract: Acetylcholinesterase (AChE) plays an important role in Alzheimer's disease (AD). The excessive activity of AChE causes various neuronal problems, particularly dementia and neuronal cell deaths. Generally, anti-AChE drugs induce some serious neuronal side effects in… read more here.
Keywords: simulations absorption; alzheimer disease; dynamic simulations; docking molecular ... See more keywords
Anisole derivatives as sustainable-green inhibitors for mild steel corrosion in 1 M HCl: DFT and molecular dynamic simulations approach
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.115088
Abstract: Abstract The search for new corrosion inhibitors, inexpensive and environmentally friendly as alternatives to various harmful synthetic compounds is one of the main challenges facing the chemical industry today. Hence, this work focused on the… read more here.
Keywords: dft molecular; dynamic simulations; steel; corrosion ... See more keywords
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131296
Abstract: The catastrophe of the coronavirus continues from one part of the world to another, and hardly a country is left without its devastations. Millions of people were infected and several hundred thousand died of the… read more here.
Keywords: dynamic simulations; cefixime etoposide; simulations cefixime; sars cov ... See more keywords