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Artificial intelligence. Robotics. Simulation. Graphics --- Laboratory techniques in physics --- Molecular dynamics --- Surfaces (Physics) --- Graphic methods --- Simulation methods --- Surfaces (Physics) - Graphic methods. --- Surfaces (Physics) - Simulation methods. --- Molecular dynamics - Graphic methods. --- Molecular dynamics - Simulation methods. --- Molecular dynamics - Graphic methods --- Surfaces (Physics) - Graphic methods --- Surfaces (Physics) - Simulation methods --- Molecular dynamics - Simulation methods

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This Special Issue, comprising five articles, describes the synthetic methodologies and biological activity of different classes of bioactive marine metabolites and analogs crucial to favor pharmacological applications of these molecules.

In-silico drug design --- virtual screening --- Avicennia alba --- gag polyprotein --- homology modeling --- ADMET --- molecular dynamics simulation --- divergent total synthesis --- marine natural products --- tetracyclic meroterpenoids --- aureol --- (−)-majusculoic acid --- anti-inflammation --- LPS --- CCK-8 --- animal studies --- marine alkaloids --- biological activity --- cancer --- cardiovascular diseases --- inflammation --- chemical synthesis --- ilamycins --- rufomycins --- cyclomarins --- tuberculosis --- malaria --- cyclopeptides --- biosynthesis --- total synthesis --- natural products --- n/a

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

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

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This book offers a collection of six papers addressing problems associated with the computational modeling of multi-field problems. Some of the proposed contributions present novel computational techniques, while other topics focus on applying state-of-the-art techniques in order to solve coupled problems in various areas including the prediction of material failure during the lithiation process, which is of major importance in batteries; efficient models for flexoelectricity, which require higher-order continuity; the prediction of composite pipes under thermomechanical conditions; material failure in rock; and computational materials design. The latter exploits nano-scale modeling in order to predict various material properties for two-dimensional materials with applications in, for example, semiconductors. In summary, this book provides a good overview of the computational modeling of different multi-field problems.

temperature variation --- h-BN and Graphene sheets --- molecular dynamics simulation --- thermal conductance --- mechanical --- patch repair --- first-principles --- finite element method --- Von Mises stress --- composite --- thermal --- electrofusion socket joints --- two-dimensional semiconductor --- buried gas distribution pipes --- level set technique --- lithium-ion battery --- phase field approach to fracture --- meshless method --- rock mechanics --- fracture of geo-materials --- flexoelectricity --- pressure gradient effect --- medium density polyethylene (MDPE) --- high density polyethylene (HDPE) --- size effect --- fracture analysis --- interface modeling --- cohesive zone model --- thermal conductivity --- peridynamics

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

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 --- 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