Abstract:
:A direct, simultaneous calculation of properties of a liquid using an ab initio electron-correlated theory has long been unthinkable. Here we present structural, dynamical, and response properties of liquid water calculated by ab initio molecular dynamics using the embedded-fragment spin-component-scaled second-order many-body perturbation method with the aug-cc-pVDZ basis set. This level of theory is chosen as it accurately and inexpensively reproduces the water dimer potential energy surface from the coupled-cluster singles, doubles, and noniterative triples with the aug-cc-pVQZ basis set, which is nearly exact. The calculated radial distribution function, self-diffusion coefficient, coordinate number, and dipole moment, as well as the infrared and Raman spectra are in excellent agreement with experimental results. The shapes and widths of the OH stretching bands in the infrared and Raman spectra and their isotropic-anisotropic Raman noncoincidence, which reflect the diverse local hydrogen-bond environment, are also reproduced computationally. The simulation also reveals intriguing dynamic features of the environment, which are difficult to probe experimentally, such as a surprisingly large fluctuation in the coordination number and the detailed mechanism by which the hydrogen donating water molecules move across the first and second shells, thereby causing this fluctuation.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Willow SY,Salim MA,Kim KS,Hirata Sdoi
10.1038/srep14358subject
Has Abstractpub_date
2015-09-24 00:00:00pages
14358issn
2045-2322pii
srep14358journal_volume
5pub_type
杂志文章abstract::The mechanism of immune tolerance is to be further understood. The present study aims to investigate the role of the Cardiac endothelial cell (CEC)-derived exosomes in the induction of regulatory B cells. In this study, CECs were isolated from the mouse heart. Exosomes were purified from the culture supernatant of the...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep07583
更新日期:2014-12-23 00:00:00
abstract::Coenzyme engineering that changes NAD(P) selectivity of redox enzymes is an important tool in metabolic engineering, synthetic biology, and biocatalysis. Here we developed a high throughput screening method to identify mutants of 6-phosphogluconate dehydrogenase (6PGDH) from a thermophilic bacterium Moorella thermoace...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep32644
更新日期:2016-09-02 00:00:00
abstract::Patients with stress-induced exhaustion disorder (SED) demonstrate cognitive dysfunction similar to patients with minor traumatic brain injury (TBI). We have previously detected elevated concentrations of astrocyte-derived extracellular vesicles (EVs) in patients with TBI. As such, we hypothesized that astrocyte-deriv...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-021-81453-8
更新日期:2021-01-21 00:00:00
abstract::Meishan boars are known for their early sexual maturity. However, they exhibit a significantly smaller testicular size and a reduced proportion of Sertoli cells and daily sperm production compared with Duroc boars. The testes of Duroc and Meishan boars at 20, 75 and 270 days of age were used for histological and trans...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep20758
更新日期:2016-02-11 00:00:00
abstract::Detection of visible blind UV radiation is not only interesting but also of technologically important. Herein, we demonstrate the efficient detection of UV radiation by using cluster like ZnS quantum dot solid nanostructures prepared by simple reflux condensation technique. The short-chain ligand 3-mercaptopropionic a...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-55097-8
更新日期:2019-12-10 00:00:00
abstract::The selective arterial calcium injection (SACI) test is useful for patients with functional pancreatic neuroendocrine tumors (F-PNETs). This study evaluated which patients with F-PNETs would benefit from the SACI test. We retrospectively analyzed the preoperative findings of patients on computed tomography (CT), magne...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-80538-0
更新日期:2021-01-08 00:00:00
abstract::A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm-1-1423.9 cm-1. There are no imaginary frequencies, showing its k...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-22381-y
更新日期:2018-03-08 00:00:00
abstract::Achieving 180° magnetization reversal with an electric field rather than a current or magnetic field is a fundamental challenge and represents a technological breakthrough towards new memory cell designs. Here we propose a mesoscale morphological engineering approach to accomplishing full 180° magnetization reversals ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep07507
更新日期:2014-12-16 00:00:00
abstract::The microRNA (miR)-183/96/182 cluster plays important roles in the development and functions of sensory organs, including the inner ear. Point-mutations in the seed sequence of miR-96 result in non-syndromic hearing loss in both mice and humans. However, the lack of a functionally null mutant has hampered the evaluati...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-36894-z
更新日期:2018-12-21 00:00:00
abstract::Recently, structural colour formation and light control by accumulated guanine crystals were reported. However, the relationship between light interference by guanine platelets and light intensity in an individual platelet must be examined further. This study presents experimental evidence that the guanine crystal pla...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-34866-x
更新日期:2018-11-19 00:00:00
abstract::Capicua (CIC) has been implicated in pathogenesis of spinocerebellar ataxia type 1 and cancer in mammals; however, the in vivo physiological functions of CIC remain largely unknown. Here we show that Cic hypomorphic (Cic-L(-/-)) mice have impaired bile acid (BA) homeostasis associated with induction of proinflammatory...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep08272
更新日期:2015-02-05 00:00:00
abstract::Ultrafine-grained die-upset Nd-Fe-B magnets are of importance because they provide a wide researching space to redesign the textured structures. Here is presented a route to obtain a new die-upset magnet with substantially improved magnetic properties. After experiencing the optimized heat treatment, both the coercivi...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep38335
更新日期:2016-12-06 00:00:00
abstract::The analysis of cell type-specific activity patterns during behaviors is important for better understanding of how neural circuits generate cognition, but has not been well explored from in vivo neurophysiological datasets. Here, we describe a computational approach to uncover distinct cell subpopulations from in vivo...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep12474
更新日期:2015-07-27 00:00:00
abstract::Ca2+ release-activated Ca2+ (CRAC) channels elevate cytoplasmic Ca2+ concentration, which is essential for T cell activation, differentiation and effector functions. T cell receptor stimulation induces depletion of the endoplasmic reticulum (ER) Ca2+ stores, which is sensed by stromal interaction molecule 1 (STIM1). S...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-71489-7
更新日期:2020-09-02 00:00:00
abstract::Lipomas are benign fatty tumors with a high prevalence rate, mostly found in adults but have a good prognosis. Until now, reason for lipoma occurrence not been identified. We performed whole exome sequencing to define the mutational spectrum in ten lipoma patients along with their matching control samples. We presente...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-50805-w
更新日期:2019-10-07 00:00:00
abstract::The foregut endoderm gives rise to several organs including liver, pancreas, lung and thyroid with important roles in human physiology. Understanding which genes and signalling pathways regulate their development is crucial for understanding developmental disorders as well as diseases in adulthood. We exploited unique...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-24036-4
更新日期:2018-04-04 00:00:00
abstract::This study was to investigate the association between dietary patterns and rhinitis in primary school children. 1,599 students without rhinitis at baseline survey were selected from a primary school children cohort. Information on food consumption, respiratory symptoms, and confounders was collected using questionnair...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep44610
更新日期:2017-03-15 00:00:00
abstract::The plasmodial CTP:phosphocholine cytidylyltransferase (PfCCT) is a promising antimalarial target, which can be inhibited to exploit the need for increased lipid biosynthesis during the erythrocytic life stage of Plasmodium falciparum. Notable structural and regulatory differences of plasmodial and mammalian CCTs offe...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-27183-w
更新日期:2018-06-12 00:00:00
abstract::The synthesis of a new series of Gd(III)-arylphosphonium complexes is described and the solution stability of selected compounds is reported. Their lipophilicity and uptake in human glial (SVG p12) and human glioblastoma multiforme (T98G) cell lines are presented. The in vitro cytotoxicity of all complexes was determi...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-79893-9
更新日期:2021-01-12 00:00:00
abstract::Proteomics studies of fungal systems have progressed dramatically based on the availability of more fungal genome sequences in recent years. Different proteomics strategies have been applied toward characterization of fungal proteome and revealed important gene functions and proteome dynamics. Presented here is the ap...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-10132-4
更新日期:2017-09-12 00:00:00
abstract::Colon cancer stem cells have been attributed to poor prognosis, therapeutic resistance and aggressive nature of the malignancy. Recent reports associated CD44v6 expression with relapse, metastasis and reduced 5-year survival of colon cancer patients, thereby making it a potential therapeutic target. Thus, in this stud...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-35069-0
更新日期:2018-11-19 00:00:00
abstract::The application of nitrogen (N) fertilizer deep in soil at the same time as mechanical transplanting of rice seedlings is an effective alternative to conventional broadcasting of fertilizer, but its effects on yields and profitability have not been analysed in detail. Here, we analysed the effects of a side deep appli...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-42039-7
更新日期:2019-04-04 00:00:00
abstract::In situ reduction of selenite to elemental selenium (Se(0)), by microorganisms in sediments and soils is an important process and greatly affects the environmental distribution and the biological effects of selenium. However, the mechanism behind such a biological process remains unrevealed yet. Here we use Shewanella...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep03735
更新日期:2014-01-17 00:00:00
abstract::Plant microbiota is a key determinant of plant health and productivity. The composition and structure of plant microbiota varies according to plant tissue and compartment, which are specific habitats for microbial colonization. To investigate the structural composition of the microbiome associated with tomato roots un...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-45660-8
更新日期:2019-06-26 00:00:00
abstract::We present axial plane optical microscopy (APOM) that can, in contrast to conventional microscopy, directly image a sample's cross-section parallel to the optical axis of an objective lens without scanning. APOM combined with conventional microscopy simultaneously provides two orthogonal images of a 3D sample. More im...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep07253
更新日期:2014-12-01 00:00:00
abstract::In the jejunum, PepT1 is particularly enriched in the well-differentiated absorptive epithelial cells in the villi. Studies of expression and function of PepT1 along the crypt-villus axis demonstrated that this protein is crucial to the process of di/tripeptide absorption. We recently exhibited that PepT1 plays an imp...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep27119
更新日期:2016-06-01 00:00:00
abstract::We aimed to evaluate the etiologies of constipation in patients with anorectal malformations having a good prognosis for bowel control but a high risk of constipation. We included twenty-five patients from the Odense university hospital in Denmark. Patients were subjected to colon transit time examination and high res...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-76841-5
更新日期:2020-11-12 00:00:00
abstract::As a source of genetic variation, almond germplasm resources are of great significance in breeding. To better reveal the mutation characteristics and evolution patterns of the almond chloroplast (cp) genome, the complete cp genomes from six almond species were analyzed. The lengths of the chloroplast genome of the six...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-67264-3
更新日期:2020-06-23 00:00:00
abstract::Obesity is associated with a high prevalence of mood disorders such as anxiety and depression. Both stress and high fat diet can alter the gut microbiota and contribute to obesity. To examine the interrelationships between obesity, stress, gut microbiota and mood disorders, obesity was induced in mice using a high fat...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-11069-4
更新日期:2017-09-07 00:00:00
abstract::A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper. ...
journal_title:Scientific reports
pub_type: 已发布勘误
doi:10.1038/s41598-018-28651-z
更新日期:2018-07-05 00:00:00