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Book
Molecular Modeling in Drug Design
Authors: ---
Year: 2019 Publisher: MDPI - Multidisciplinary Digital Publishing Institute

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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

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


Book
Advances in Thermoresponsive Polymers
Author:
Year: 2022 Publisher: Basel MDPI - Multidisciplinary Digital Publishing Institute

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Abstract

Thermoresponsive polymers, materials able to undergo sharp and often reversible phase separations in response to temperature stimuli, are introducing new paradigms in different fields, including medicine, advanced separations and oil and gas. In "Advances in Thermoresponsive Polymers", a clear picture of the frontiers reached in the understanding of the mechanistic behavior associated with temperature-induced phase separation, the influence of the polymer structure in regulating the macroscopic behavior of these materials and the latest applications for which thermoresponsive polymers show great potential is provided.

Keywords

poly(N,N-diethylacrylamide) --- glycidyl methacrylate --- thermoresponsive copolymer --- α-chymotrypsin --- polymer-enzyme conjugate nanoparticle --- polymeric nanoparticles --- emulsion polymerization --- RAFT --- thermo-responsive polymers --- smart materials --- LCST --- phase diagram --- phase separation --- thermoresponsive star-shaped polymers --- poly-2-alkyl-2-oxazines and poly-2-alkyl-2-oxazolines --- aqueous solutions --- light scattering --- turbidimetry --- microcalorimetry --- aggregation --- dual-stimuli-responsive materials --- thin films --- out-of-equilibrium --- thermoresponsive --- oligo(ethylene glycol) --- OEGylated --- poly(amino acid) --- ring-opening polymerization --- post-polymerization modification --- Ugi reaction --- synthesis --- star-shaped macromolecules --- calix[n]arene --- block and gradient copolymers of poly-2-alkyl-2-oxazolines --- conformation --- thermoresponsibility --- self-organization --- poly-N-vinylcaprolactam --- thermoresponsive polymers --- polymer-protein conjugates --- controlled release --- temperature-sensitive polymers --- hydrogels --- stereocomplexation --- polylactic acid --- temperature/reduction --- self-recombination --- thermosensitive polymers --- enzyme complexation --- reversible inactivation --- UCST polymers --- stimuli-responsive polymers --- electronic paramagnetic resonance --- spin probe --- nitroxides --- coil to globule --- poly(L-lysine) --- N-isopropylacrylamide --- aza-Michael addition reaction --- thermo-responsive --- pH-responsive --- biodegradable polymer

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