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Atomic polarisation. --- Carbon. --- Dipole moment. --- Dipole moments --- Metallic. --- Solvent. --- Tables.
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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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The search for bioactive marine natural products calls for the need of efficient chemical profiling strategies, together with the need to make advances in separation and characterization methodologies, in order to expedite their discovery. This Special Issue of Marine Drugs aims to highlight advances in extraction, isolation, purification and dereplication methodologies in the quest for bioactive marine natural products.
Research & information: general --- Chaceon quinquedens --- cold water species --- red deep-sea crab --- insulin-like androgenic gland hormone (IAG) --- androgenic gland --- bioguided-discovery --- dereplication --- cytotoxicity --- antifungal --- MS/HRMS --- marine-derived --- pimarane-type diterpenoids --- ilicicolin H --- trichothecene mycotoxins --- roridin --- verrucarin --- high-speed countercurrent chromatography --- preparative separation --- stepwise elution --- Eustigmatos cf. polyphem --- violaxanthin --- culture conditions --- purification --- antioxidant activity --- Mosher --- retroflexanone --- phloroglucinol --- HPLC-NMR --- secondary alcohol --- cephalimysins --- Aspergillus fumigatus --- marine microorganism --- Mugil cephalus --- spiro-heterocyclic γ-lactam --- circular dichroism spectroscopy --- hydroxypropyltrimethyl ammonium chloride chitosan --- halogenated acetate --- antifungal activity --- electronegativity --- microalgae --- Haematococcus pluvialis --- astaxanthin --- lutein --- fatty acids --- supercritical fluid extraction --- natural medicines --- chondroitin sulfate production --- cartilage Galeus melastomus by-products --- sulfation patterns --- process optimization --- molecular weight glycosaminoglycans determination --- bycatch waste management --- electronic circular dichroism --- absolute configuration --- molecular conformation --- electric transition dipole moment --- exciton coupling --- TDDFT calculations
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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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Asymmetry is an inherent characteristic of brain organization in both humans and other vertebrate species, and is evident at the behavioral, neurophysiological, and structural levels. Brain asymmetry underlies the organization of several cognitive systems, such as emotion, communication, and spatial processing. Despite this ubiquity of asymmetries in the vertebrate brain, we are only beginning to understand the complex neuronal mechanisms underlying the interaction between hemispheric asymmetries and cognitive systems. Unfortunately, despite the vast number of empirical studies on brain asymmetries, theoretical models that aim to provide mechanistic explanations of hemispheric asymmetries are sparse in the field. Therefore, this Special Issue aims to highlight empirically based mechanistic models of brain asymmetry. Overall, six theoretical and four empirical articles were published in the Special Issue, covering a wide range of topics, from human handedness to auditory laterality in bats. Two key challenges for theoretical models of brain asymmetry are the integration of increasingly complex molecular data into testable models, and the creation of theoretical models that are robust and testable across different species.
Silbo Gomero --- whistle language --- cerebral lateralization --- brain asymmetry --- dichotic listening task --- situs inversus --- heterotaxy --- visceral asymmetry --- vertebrate asymmetry --- human laterality --- left-right differentiation --- brain torque --- ciliopathy --- parrots --- footedness --- brain mass --- body mass --- nidopallium --- optic tectum --- optic tecta --- Wulst --- lateral asymmetry --- finite element method --- electrical field potential --- dipole moment --- power --- EEG --- bilateria --- cerebral asymmetry --- handedness --- language --- molecular asymmetry --- situs --- primary auditory cortex (A1) --- Doppler-shifted constant frequency (DSCF) --- mustached bat --- sex differences --- amplitude --- spectral --- temporal --- hemispheric specialization --- social communication --- frequency modulation (FM) --- neurodevelopment --- GWAS --- heritability --- quantitative trait --- polygenic scores --- avian brain --- brain asymmetries --- hemispheric lateralization --- ontogeny --- epigenetic --- neuronal plasticity --- visual system --- cerebral polymorphisms --- cerebral dominance --- DC model --- genetics --- polygenic model --- bilateral language --- functional modules --- language evolution --- lateralization --- MRI --- baboon --- development --- language areas --- neuroscience --- brain --- asymmetry --- laterality --- functional hemispheric asymmetries --- structural hemispheric asymmetries --- theoretical models
Choose an application
The search for bioactive marine natural products calls for the need of efficient chemical profiling strategies, together with the need to make advances in separation and characterization methodologies, in order to expedite their discovery. This Special Issue of Marine Drugs aims to highlight advances in extraction, isolation, purification and dereplication methodologies in the quest for bioactive marine natural products.
Chaceon quinquedens --- cold water species --- red deep-sea crab --- insulin-like androgenic gland hormone (IAG) --- androgenic gland --- bioguided-discovery --- dereplication --- cytotoxicity --- antifungal --- MS/HRMS --- marine-derived --- pimarane-type diterpenoids --- ilicicolin H --- trichothecene mycotoxins --- roridin --- verrucarin --- high-speed countercurrent chromatography --- preparative separation --- stepwise elution --- Eustigmatos cf. polyphem --- violaxanthin --- culture conditions --- purification --- antioxidant activity --- Mosher --- retroflexanone --- phloroglucinol --- HPLC-NMR --- secondary alcohol --- cephalimysins --- Aspergillus fumigatus --- marine microorganism --- Mugil cephalus --- spiro-heterocyclic γ-lactam --- circular dichroism spectroscopy --- hydroxypropyltrimethyl ammonium chloride chitosan --- halogenated acetate --- antifungal activity --- electronegativity --- microalgae --- Haematococcus pluvialis --- astaxanthin --- lutein --- fatty acids --- supercritical fluid extraction --- natural medicines --- chondroitin sulfate production --- cartilage Galeus melastomus by-products --- sulfation patterns --- process optimization --- molecular weight glycosaminoglycans determination --- bycatch waste management --- electronic circular dichroism --- absolute configuration --- molecular conformation --- electric transition dipole moment --- exciton coupling --- TDDFT calculations
Choose an application
The search for bioactive marine natural products calls for the need of efficient chemical profiling strategies, together with the need to make advances in separation and characterization methodologies, in order to expedite their discovery. This Special Issue of Marine Drugs aims to highlight advances in extraction, isolation, purification and dereplication methodologies in the quest for bioactive marine natural products.
Research & information: general --- Chaceon quinquedens --- cold water species --- red deep-sea crab --- insulin-like androgenic gland hormone (IAG) --- androgenic gland --- bioguided-discovery --- dereplication --- cytotoxicity --- antifungal --- MS/HRMS --- marine-derived --- pimarane-type diterpenoids --- ilicicolin H --- trichothecene mycotoxins --- roridin --- verrucarin --- high-speed countercurrent chromatography --- preparative separation --- stepwise elution --- Eustigmatos cf. polyphem --- violaxanthin --- culture conditions --- purification --- antioxidant activity --- Mosher --- retroflexanone --- phloroglucinol --- HPLC-NMR --- secondary alcohol --- cephalimysins --- Aspergillus fumigatus --- marine microorganism --- Mugil cephalus --- spiro-heterocyclic γ-lactam --- circular dichroism spectroscopy --- hydroxypropyltrimethyl ammonium chloride chitosan --- halogenated acetate --- antifungal activity --- electronegativity --- microalgae --- Haematococcus pluvialis --- astaxanthin --- lutein --- fatty acids --- supercritical fluid extraction --- natural medicines --- chondroitin sulfate production --- cartilage Galeus melastomus by-products --- sulfation patterns --- process optimization --- molecular weight glycosaminoglycans determination --- bycatch waste management --- electronic circular dichroism --- absolute configuration --- molecular conformation --- electric transition dipole moment --- exciton coupling --- TDDFT calculations --- Chaceon quinquedens --- cold water species --- red deep-sea crab --- insulin-like androgenic gland hormone (IAG) --- androgenic gland --- bioguided-discovery --- dereplication --- cytotoxicity --- antifungal --- MS/HRMS --- marine-derived --- pimarane-type diterpenoids --- ilicicolin H --- trichothecene mycotoxins --- roridin --- verrucarin --- high-speed countercurrent chromatography --- preparative separation --- stepwise elution --- Eustigmatos cf. polyphem --- violaxanthin --- culture conditions --- purification --- antioxidant activity --- Mosher --- retroflexanone --- phloroglucinol --- HPLC-NMR --- secondary alcohol --- cephalimysins --- Aspergillus fumigatus --- marine microorganism --- Mugil cephalus --- spiro-heterocyclic γ-lactam --- circular dichroism spectroscopy --- hydroxypropyltrimethyl ammonium chloride chitosan --- halogenated acetate --- antifungal activity --- electronegativity --- microalgae --- Haematococcus pluvialis --- astaxanthin --- lutein --- fatty acids --- supercritical fluid extraction --- natural medicines --- chondroitin sulfate production --- cartilage Galeus melastomus by-products --- sulfation patterns --- process optimization --- molecular weight glycosaminoglycans determination --- bycatch waste management --- electronic circular dichroism --- absolute configuration --- molecular conformation --- electric transition dipole moment --- exciton coupling --- TDDFT calculations
Choose an application
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
Choose an application
Asymmetry is an inherent characteristic of brain organization in both humans and other vertebrate species, and is evident at the behavioral, neurophysiological, and structural levels. Brain asymmetry underlies the organization of several cognitive systems, such as emotion, communication, and spatial processing. Despite this ubiquity of asymmetries in the vertebrate brain, we are only beginning to understand the complex neuronal mechanisms underlying the interaction between hemispheric asymmetries and cognitive systems. Unfortunately, despite the vast number of empirical studies on brain asymmetries, theoretical models that aim to provide mechanistic explanations of hemispheric asymmetries are sparse in the field. Therefore, this Special Issue aims to highlight empirically based mechanistic models of brain asymmetry. Overall, six theoretical and four empirical articles were published in the Special Issue, covering a wide range of topics, from human handedness to auditory laterality in bats. Two key challenges for theoretical models of brain asymmetry are the integration of increasingly complex molecular data into testable models, and the creation of theoretical models that are robust and testable across different species.
Medicine --- Neurosciences --- Silbo Gomero --- whistle language --- cerebral lateralization --- brain asymmetry --- dichotic listening task --- situs inversus --- heterotaxy --- visceral asymmetry --- vertebrate asymmetry --- human laterality --- left-right differentiation --- brain torque --- ciliopathy --- parrots --- footedness --- brain mass --- body mass --- nidopallium --- optic tectum --- optic tecta --- Wulst --- lateral asymmetry --- finite element method --- electrical field potential --- dipole moment --- power --- EEG --- bilateria --- cerebral asymmetry --- handedness --- language --- molecular asymmetry --- situs --- primary auditory cortex (A1) --- Doppler-shifted constant frequency (DSCF) --- mustached bat --- sex differences --- amplitude --- spectral --- temporal --- hemispheric specialization --- social communication --- frequency modulation (FM) --- neurodevelopment --- GWAS --- heritability --- quantitative trait --- polygenic scores --- avian brain --- brain asymmetries --- hemispheric lateralization --- ontogeny --- epigenetic --- neuronal plasticity --- visual system --- cerebral polymorphisms --- cerebral dominance --- DC model --- genetics --- polygenic model --- bilateral language --- functional modules --- language evolution --- lateralization --- MRI --- baboon --- development --- language areas --- neuroscience --- brain --- asymmetry --- laterality --- functional hemispheric asymmetries --- structural hemispheric asymmetries --- theoretical models --- Silbo Gomero --- whistle language --- cerebral lateralization --- brain asymmetry --- dichotic listening task --- situs inversus --- heterotaxy --- visceral asymmetry --- vertebrate asymmetry --- human laterality --- left-right differentiation --- brain torque --- ciliopathy --- parrots --- footedness --- brain mass --- body mass --- nidopallium --- optic tectum --- optic tecta --- Wulst --- lateral asymmetry --- finite element method --- electrical field potential --- dipole moment --- power --- EEG --- bilateria --- cerebral asymmetry --- handedness --- language --- molecular asymmetry --- situs --- primary auditory cortex (A1) --- Doppler-shifted constant frequency (DSCF) --- mustached bat --- sex differences --- amplitude --- spectral --- temporal --- hemispheric specialization --- social communication --- frequency modulation (FM) --- neurodevelopment --- GWAS --- heritability --- quantitative trait --- polygenic scores --- avian brain --- brain asymmetries --- hemispheric lateralization --- ontogeny --- epigenetic --- neuronal plasticity --- visual system --- cerebral polymorphisms --- cerebral dominance --- DC model --- genetics --- polygenic model --- bilateral language --- functional modules --- language evolution --- lateralization --- MRI --- baboon --- development --- language areas --- neuroscience --- brain --- asymmetry --- laterality --- functional hemispheric asymmetries --- structural hemispheric asymmetries --- theoretical models
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