A5007756230- Spectroscopy and Quantum Chemical Studies
- Material Dynamics and Properties
- Photosynthetic Processes and Mechanisms
- Protein Structure and Dynamics
- Molecular spectroscopy and chirality
- Quantum, superfluid, helium dynamics
- Spectroscopy and Laser Applications
- Advanced Chemical Physics Studies
- Thermodynamic properties of mixtures
- Photoreceptor and optogenetics research
- Theoretical and Computational Physics
- Photochemistry and Electron Transfer Studies
- Immune Response and Inflammation
- SARS-CoV-2 and COVID-19 Research
- Nanopore and Nanochannel Transport Studies
- Enzyme Structure and Function
- Circadian rhythm and melatonin
- SARS-CoV-2 detection and testing
- Machine Learning in Materials Science
- Bacterial Genetics and Biotechnology
- Ion channel regulation and function
- Glass properties and applications
- Mass Spectrometry Techniques and Applications
- Fuel Cells and Related Materials
- RNA and protein synthesis mechanisms
The Graduate University for Advanced Studies, SOKENDAI
2016-2025
Institute for Molecular Science
2016-2025
National Institutes of Natural Sciences
1990-2025
Indian Institute of Technology Kanpur
2021-2025
EarthTech International (United States)
2025
Hokkaido University
2024
Jikei University Kashiwa hospital
2024
National Institute of Infectious Diseases
2020-2023
National Center for Global Health and Medicine
2020-2022
Indian Institute of Technology Patna
2021
During the emergence of novel coronavirus 2019 (nCoV) outbreak in Wuhan city, China at end 2019, there was movement many airline travelers between and Japan, suggesting that Japanese population high risk infection by virus. Hence, we urgently developed diagnostic systems for detection nCoV. Two nested RT-PCR two real-time assays were adapted use Japan. As February 8, 2020, these have successfully detected 25 positive cases
We present an instantaneous-normal-mode analysis of liquid water at room temperature based on a computer simulated set configurations and we compare the results to analogous inherent-structure calculations. The separate translational rotational contributions each instantaneous normal mode are first obtained by computing appropriate projectors from eigenvectors. extent localization different kinds modes is then quantified with aid inverse participation ratio—roughly reciprocal number degrees...
To determine virus shedding duration, we examined clinical samples collected from the upper respiratory tracts of persons infected with severe acute syndrome coronavirus 2 Omicron variant in Japan during November 29-December 18, 2021. Vaccinees mild or asymptomatic infection shed infectious 6-9 days after onset diagnosis, even symptom resolution.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTADDITION / CORRECTIONThis article has been corrected. View the notice.Water Dynamics: Fluctuation, Relaxation, and Chemical Reactions in Hydrogen Bond Network RearrangementIwao Ohmine Shinji SaitoView Author Information Chemistry Department, Faculty of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Japan 464-8602 Cite this: Acc. Chem. Res. 1999, 32, 9, 741–749Publication Date (Web):April 24, 1999Publication History Received29 September...
Abstract Background The ability of staphylococci to grow in a wide range salt concentrations is well documented. In this study, we aimed clarify the role cardiolipin (CL) adaptation Staphylococcus aureus high salinity. Results Using an improved extraction method, analysis phospholipid composition suggested that CL levels increased slightly toward stationary phase, but was not induced by Deletion two synthase genes, SA1155 ( cls1 ) and SA1891 cls2 ), abolished synthesis. gene encoded dominant...
Circadian clocks generate slow and ordered cellular dynamics but consist of fast-moving bio-macromolecules; consequently, the origins overall slowness remain unclear. We identified adenosine triphosphate (ATP) catalytic region [adenosine triphosphatase (ATPase)] in amino-terminal half clock protein KaiC as minimal pacemaker that controls vivo frequency cyanobacterial clock. Crystal structures ATPase revealed this arises from sequestration a lytic water molecule an unfavorable position...
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Infectious virus shedding from individuals infected with severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) is used to estimate human-to-human transmission risk. Control of SARS-CoV-2 requires identifying the immune correlates that protect infectious shedding. Mucosal immunity prevents infection by SARS-CoV-2, which replicates in epithelium and spreads rapidly other hosts. However, whether mucosal SARS-CoV-2-infected unknown. We examined relationship between viral RNA dynamics,...
Off-resonant fifth-order nonlinear response functions of liquid water and CS2 are analyzed based on two normal-mode schemes, quenched instantaneous normal modes. It was found that the function is very sensitive to mode mixing in polarization, arising from quadratic term polarization with respect different The echo signal drastically reduced by this off-diagonal even without any rapid frequency modulation mechanism. near absence thus obtained for liquids consistent recent experimental results...
We report an extensive and systematic investigation of the multi-point multi-time correlation functions to reveal spatio-temporal structures dynamic heterogeneities in glass-forming liquids. Molecular dynamics simulations are carried out for supercooled states various prototype models liquids such as binary Kob-Andersen, Wahnström, soft-sphere, network-forming While first three act fragile exhibiting super-Arrhenius temperature dependence their relaxation times, last is a strong glass-former...
The off-resonant fifth-order response functions for two-dimensional (2D) Raman spectroscopy of molecular liquids ${\mathrm{CS}}_{2}$ and ${\mathrm{H}}_{2}\mathrm{O}$ are investigated by using dynamics calculation. This spectroscopy, able to deal with a phase space dynamics, shows the existence nodal lines in several polarization tensor elements [see L. Kaufman et al., Phys. Rev. Lett. 88, 207402 (2002) experimental results]. property is found arise from dynamical couplings among rotational...
A supercooled liquid generally exhibits marked shear-thinning behavior, but its detailed mechanism remains elusive. Here we study the dynamics of structural rearrangements in liquids under shear, using two-dimensional (2D) molecular simulation. To elucidate relationship between heterogeneous and rheological extend four-point correlation function, which has been used for analyzing "dynamic heterogenity" a quiescent condition, to system steady shear. In Newtonian regime, rearrangement is...
Background The bacterial nucleoid contains several hundred kinds of nucleoid-associated proteins (NAPs), which play critical roles in genome functions such as transcription and replication. Several NAPs, Hu H-NS Escherichia coli, have so far been identified. Methodology/Principal Findings Log- stationary-phase cells E. Pseudomonas aeruginosa, Bacillus subtilis, Staphylococcus aureus were lysed spermidine solutions. Nucleoids collected by sucrose gradient centrifugation, their protein...
The dynamical properties of liquid water play an important role in many processes nature. In this paper, we focus on the infrared (IR) absorption spectrum based linearized semiclassical initial value representation (LSC-IVR) with local Gaussian approximation (LGA) [J. Liu and W. H. Miller, J. Chem. Phys. 131, 074113 (2009)] ab initio based, flexible, polarizable Thole-type model (TTM3-F) [G. S. Fanourgakis Xantheas, 128, 074506 (2008)]. Although LSC-IVR gives exact result for isolated...
We investigate an ultrafast excited-state intramolecular proton transfer (ESIPT) reaction and the subsequent coherent vibrational motion of 10-hydroxybenzo[h]quinoline in cyclohexane by electronically embedded multiconfiguration Shepard interpolation method, which enables us to generate potential energy surface effectively thus carry out a direct dynamics simulation with low computational costs. The calculated time scale ESIPT frequencies lifetimes motions are good agreement experimental...
Properties of water have been well elucidated for temperatures above $\sim$230 K and yet mysteries remain in the deeply supercooled region. By performing extensive molecular dynamics simulations on this region, we find that structural dynamical instabilities are hidden experimentally inaccessible region between 235 150 K. We a hitherto undiscovered fragmentation from 220 to 190 K, which is break-up large clusters consisting molecules with locally distorted tetrahedral structure into small...
Two-dimensional (2D) vibrational spectroscopy has emerged as one of the most important experimental techniques useful to study molecular structure and dynamics in condensed phases. Theory computation have also played essential integral roles its development through nonlinear optical response theory computational methods such (MD) simulations electronic calculations. In this article, we present fundamental coherent 2D describe approaches simulate spectra. The classical approximation quantum...
Locating transition states is essential for understanding molecular reactions. We propose a double-ended state search method by revisiting variational reaction path optimization known as the MaxFlux method. Although its original purpose to add temperature effects paths, we conversely let approach zero obtain an asymptotically exact minimum energy and corresponding in formalism with energy-derivative-free objective function. Using several numerical techniques directly optimize function,...
Physical and chemical properties of liquid water are dominated by hydrogen bond structure dynamics. Recent studies on nonlinear vibrational spectroscopy intramolecular motion provided new insight into ultrafast However, our understanding intermolecular dynamics is still limited. We theoretically investigated the in terms two-dimensional infrared (2D IR) spectroscopy. The 2D IR spectrum frequency region (<1000 cm(-1)) calculated using equilibrium nonequilibrium hybrid molecular method. find...
Water is the most extensively studied of liquids because both its ubiquity and anomalous thermodynamic dynamic properties. The properties water are dominated by hydrogen bonds bond network rearrangements. Fundamental information on dynamics liquid has been provided linear infrared (IR), Raman, neutron-scattering experiments; molecular simulations have also insights. Recently developed higher-order nonlinear spectroscopies open new windows into study water. For example, vibrational lifetimes...
Using molecular dynamics simulations, we study the slow of supercooled liquids confined in a random matrix immobile obstacles. We dynamical crossover from glass-like to Lorentz-gas-like behavior terms density correlation function, mean square displacement, nonlinear dynamic susceptibility, non-Gaussian parameter, and fragility. find cooperative spatially heterogeneous be suppressed as obstacle increases, leading more Arrhenius-like temperature dependence relaxation time. Our findings are...