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Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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Abstract

This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

Keywords

hyperlipidemia --- squalene synthase (SQS) --- molecular modeling --- drug discovery --- Traditional Chinese Medicine --- molecular dynamics simulation --- biophenols --- natural compounds --- amyloid fibrils --- Alzheimer’s disease --- ligand–protofiber interactions --- adhesion --- FimH --- rational drug design --- molecular dynamics --- molecular docking --- ligand binding --- EphA2-ephrin A1 --- PPI inhibition --- interaction energy --- in silico screening --- adenosine --- boron cluster --- adenosine receptors --- AR ligands --- aggregation --- promiscuous mechanism --- human ecto-5?-nucleotidase --- virtual screening --- enzymatic assays --- turbidimetry --- dynamic light scattering --- docking --- solvent effect --- binding affinity --- scoring function --- molecular dynamics --- target-focused pharmacophore modeling --- density-based clustering --- structure-based drug design --- AutoGrid --- grid maps --- probe energies --- method development --- steered molecular dynamics --- all-atom molecular dynamics simulation --- resultant dipole moment --- mechanical stability --- protein-peptide interactions --- molecular dynamics --- proteins --- molecular recognition --- protein protein interactions --- artificial intelligence --- deep learning --- neural networks --- property prediction --- quantitative structure-activity relationship (QSAR) --- quantitative structure-property prediction (QSPR) --- de novo design --- adenosine receptor --- metadynamics --- extracellular loops --- allosterism --- molecular dynamics --- cosolvent molecular dynamics --- drug design --- fragment screening --- docking

Advances in Electrochemical Energy Materials

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ISBN: 9783039286423 / 9783039286430 Year: Pages: 156 DOI: 10.3390/books978-3-03928-643-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Physics (General)
Added to DOAB on : 2020-06-09 16:38:57
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Abstract

Electrochemical energy storage is becoming essential for portable electronics, electrified transportation, integration of intermittent renewable energy into grids, and many other energy and power applications. The electrode materials and their structures, in addition to the electrolytes, play key roles in supporting a multitude of coupled physicochemical processes that include electronic, ionic, and diffusive transport in electrode and electrolyte phases, electrochemical reactions and material phase changes, as well as mechanical and thermal stresses, thus determining the storage energy density and power density, conversion efficiency, performance lifetime, and system cost and safety. Different material chemistries and multiscale porous structures are being investigated for high performance and low cost. The aim of this Special Issue is to report the recent advances in materials used in electrochemical energy storage that encompass supercapacitors and rechargeable batteries.

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