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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: eng
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

Recent Advances in Water and Wastewater Treatment with Emphasis in Membrane Treatment Operations

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ISBN: 9783038976240 Year: Pages: 230 DOI: 10.3390/books978-3-03897-625-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Environmental Engineering --- General and Civil Engineering --- Technology (General)
Added to DOAB on : 2019-04-05 10:34:31
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Abstract

The present Special Issue brings together recent research findings from renowned scientists in the field of water treatment and assembled contributions on advanced technologies applied to the treatment of wastewater and drinking water, with emphasis on novel membrane treatment technologies. 12 research contributions have highlighted various processes and technologies, which can achieve effective treatment and purification of wastewater and of drinking water, aiming (occasionally) for water reuse. The main topics which are analyzed are the use of novel type membranes in bioreactors, the use of modified membranes, for example using vacuum membrane distillation, the fouling of membranes, the problem of arsenic, antimony and chromium contamination in groundwaters and its removal and the use of novel technologies for more efficient ozonation.

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MDPI - Multidisciplinary Digital Publishing Institute (2)


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eng (2)


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2019 (2)