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Advances in Computer Simulation Studies on Crystal Growth

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ISBN: 9783038973560 9783038973577 Year: Pages: 206 DOI: 10.3390/books978-3-03897-357-7 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-11-16 11:51:21
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Abstract

Crystals are indispensable in technology, nature, and our daily lives. For example, cooking uses many kinds of crystallized products, such as salt, sugar, and fat crystals; electronic devices contain semiconductor crystals; living organisms produce mineral crystals to maintain biological processes; and snow and ice crystals play a crucial role in climate change. For these and other topics related to crystals, an especially important area of research is crystal growth. Computer simulations of crystal growth have become increasingly important as a result of rapid increases in available computing power. Computer simulations can analyze and predict various aspects of crystal growth, including molecular-scale growth and nucleation mechanisms, the structure and dynamics of surfaces and interfaces, and pattern formation. This book presents state-of-the-art research and reviews of computer simulation studies on crystal growth for hard-sphere particles, organic molecules, ice, and functional materials. The studies use a variety of simulation methodologies, including molecular simulations, first-principles simulations, continuum simulations, and multiscale simulations. This book will interest graduate students and researchers in crystal growth science and technology and will provide a helpful reference for scientists who want to familiarize themselves with computer simulations of crystal growth.

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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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

Computational Methods of Multi-Physics Problems

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ISBN: 9783039214174 9783039214181 Year: Pages: 128 DOI: 10.3390/books978-3-03921-418-1 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2019-12-09 11:49:15
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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.

Recent Progress in Solid Dispersion Technology

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ISBN: 9783039215010 9783039215027 Year: Pages: 204 DOI: 10.3390/books978-3-03921-502-7 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-12-09 11:49:15
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Amorphous solid dispersion (ASD) is a powerful formulation technology to improve oral absorption of poorly soluble drugs. Despite their being in existence for more than half a century, controlling ASD performance is still regarded as difficult because of ASD’s natural non-equilibrium. However, recent significant advances in ASD knowledge and technology may enable a much broader use of ASD technology. This Special Issue, which includes 3 reviews and 6 original articles, focuses on recent progresses in ASD technology in hopes of helping to accelerate developmental studies in the pharmaceutical industry. In striving for a deep understanding of ASD non-equilibrium behavior, the Special issue also delves into and makes progress in the theory of soft-matter dynamics.

Major Histocompatibility Complex (MHC) in Health and Disease

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ISBN: 9783039280728 9783039280735 Year: Pages: 375 DOI: 10.3390/books978-3-03928-073-5 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2020-04-07 23:07:08
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The major histocompatibility complex (MHC) is a highly polymorphic and diverse multigene locus in all jawed vertebrate species that has an integral role in adaptive/innate immune systems, transplantation, and infectious and autoimmune diseases. The MHC supra-locus in mammalian vertebrates is usually partitioned into three distinct regions, known as classes I, II, and III, which, to varying extents, can be found conserved in nonmammalian jawed vertebrates, such as bony fish, amphibians, and bird lineages. The MHC gene region is characterized particularly by the expression of class I and class II glycoproteins that bind peptides derived from intracellular or extracellular antigens to circulating T-cells. While this expressed antigenic specificity remains the predominant interest with respect to MHC function and polymorphism in a population, a broader concept has emerged that examines the MHC as a multifunctional polymorphic controller that facilitates and regulates genome diversity with a much greater array of functions and effects than just MHC-restricted antigen recognition. This volume of 19 reprints presented by various experts and collected from the Special Issue of Cells on “MHC in Health and Disease” covers a broad range of topics on the genomic diversity of the MHC regulatory system in various vertebrate species, including MHC class I, II, and III genes; innate and adaptive immunity; neurology; transplantation; haplotypes; infectious and autoimmune diseases; fecundity; conservation; allelic lineages; and evolution. Taken together, these articles demonstrate the immense complexity and diversity of the MHC structure and function within and between different vertebrate species.

Keywords

MHC-I- and MHC-II-dependent inter-individual recognition --- MHC-II-associated sperm-egg recognition --- MHC-I-based mother-fetus recognition --- giant panda --- long-fragment super haplotype --- MHC --- genetic drift --- haplotype --- crested ibis --- founder effect --- bottleneck --- conservation genetics --- selection --- fish --- MHC --- polymorphism --- disease resistance --- quantitative trait loci (QTL) studies --- evolution --- HCP5 --- lncRNA --- MHC --- HLA --- human endogenous retrovirus (HERV) --- cancer --- autoimmune diseases --- competing endogenous RNA (ceRNA) --- human immunodeficiency virus (HIV) --- human papillomavirus (HPV) --- astrogliosis --- PNS/CNS interface --- microglial reaction --- synaptic covering --- ?2m knockout mice --- HLA-B27 --- viral peptides --- computational analysis --- ankylosing spondylitis --- KIR --- KIR–HLA pairs --- ethnic populations in China --- molecular dynamics simulation --- major histocompatibility complex --- antigen --- T-cell receptor --- domain movements --- autoimmunity --- risk genes --- expression --- regulation --- swine leukocyte antigen --- reproductive performance --- production trait --- haplotype --- micro-mini-pigs --- disease association --- haplotype --- HLA polymorphism --- major histocompatibility complex (MHC) --- pedigree --- phase --- protocol --- single nucleotide polymorphism (SNP) --- T1DGC --- type 1 diabetes (T1D) --- BK virus --- polyomavirus --- nephropathy --- human leukocyte antigen-E --- kidney transplantation --- MHC --- ancestral haplotype --- autoimmune disease --- cynomolgus macaque --- Macaca fascicularis --- MHC polymorphism --- experimental medicine --- nonhuman primate models --- DXO --- DOM3Z --- NELF-E --- RD --- SKIV2L --- SKI2W --- STK19 --- RP1 --- NSDK --- RLR --- miR1236 --- SVA --- RNA quality control --- 5??3? RNA decay --- 3??5? mRNA turnover --- antiviral immunity --- interferon ? --- promoter-proximal transcriptional pause --- exosomes --- nuclear kinase --- hepatocellular carcinoma --- Ski complex --- trichohepatoenteric syndrome --- melanoma --- major histocompatibility complex --- MHC --- evolution --- nonclassical --- fish --- MHC genes --- birds --- disease resistance --- orthology --- life history --- gene duplication --- long-read sequencing --- high-throughput sequencing --- concerted evolution --- ecology --- MHC --- major histocompatibility complex --- Old World camels --- camels --- dromedary --- Bactrian camel --- SNP --- n/a

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