Learning Outcomes of Nursing Students' Experience With Cadaveric Dissection: A Scoping Review.

Introduction: Cadaver dissection in anatomy, a cornerstone of medical school education, has been replaced by digital technologies. This study aimed to determine the learning outcomes nursing students could achieve through cadaveric dissection practice (CDP). Methods: This scoping review was carried out using the checklist outlined in the Reporting Items for Systematic Reviews and Meta-Analysis Extension for Scoping Reviews through August 2023. Articles from PubMed, ERIC, and CINAL were included. This scoping review included studies that focused on the learning effects of nursing students' experiences with cadaver dissection, written in English, and covered all study types. Results: The cadaveric dissection exercise resulted in a strong interest in the human body and a thorough understanding of anatomy and physiology. It also allows for creating an image of care for the patient before death, the meaning of existence after death, acceptance that death is not frightening, and an understanding of the afterlife. Furthermore, the cadaveric dissection exercise has been reported to improve confidence in patient care, lead to a better understanding of what other professions practice, and involve the development of professional identity. Conclusions: Studies on the learning effects of CDP have differed in subject matter and educational methodologies. In the future, while determining how the experience of CDP is related to nursing practice of nursing students and graduates, we must explore effective CDP and develop educational methodologies that can achieve similar learning effects.

Flat-Bottom Elastic Network Model for Generating Improved Plausible Reaction Paths.

Rapid generation of a plausible reaction path connecting a given reactant and product in advance is crucial for the efficient computation of precise reaction paths or transition states. We propose a computationally efficient potential energy based on the molecular structure to generate such paths. This potential energy has a flat bottom consisting of structures without atomic collisions while preserving nonreactive chemical bonds, bond angles, and partial planar structures. By combining this potential energy with the direct MaxFlux method, a recently developed reaction-path/transition-state search method, we can find the shortest plausible path passing within the bottom. Numerical results show that this combination yields lower energy paths compared to the paths obtained by the well-known image-dependent pair potential. We also theoretically investigate the differences between these two potential energies. The proposed potential energy and path generation routine are implemented in our Python version of the direct MaxFlux method, available on GitHub.

Increased production of orthoflavivirus single-round infectious particles produced in mammalian cells at a suboptimal culture temperature of 28°C.

In the employment of serodiagnostic methods for the detection of orthoflavivirus infections, neutralization tests are known to be more accurate than measurements of antibody binding properties employing enzyme-linked immunosorbent assays. However, neutralization tests require infectious virus and laboratories with an appropriate level of biosafety. Single-round infectious particles (SRIPs), which encode a reporter gene instead of the viral structural protein genes, are replication incompetent and represent a safe and reliable alternative to the diagnosis of pathogenic viruses in neutralization tests. The orthoflavivirus SRIPs are produced by co-transfection of plasmids expressing virus-like particles and replicons into mammalian cell lines preferably with high transfection efficacy, such as HEK293T cells. However, certain orthoflavivirus SRIPs have limitations in their efficient expression at 37°C, which is the optimal temperature for mammalian cell growth, resulting in insufficient yields for neutralization tests. Here, we demonstrate that the production of orthoflavivirus SRIPs increases at the lower temperature of 28°C compared to 37°C. Moreover, infections with 28°C-cultured SRIPs in microneutralization tests were specifically inhibited in the presence of serum from mice infected with homologous viruses, suggesting that these SRIPs preserved their neutralizing epitopes for antibodies. Our method to produce high titer SRIPs is anticipated to promote efficient and safe SRIPs neutralization tests as a general serodiagnostic method for detecting virus-specific neutralizing antibodies against orthoflaviviruses.

The Oct4-related PouV gene, pou5f3, mediates isthmus development in zebrafish by directly and dynamically regulating pax2a.

Using a transgenic zebrafish line harboring a heat-inducible dominant-interference pou5f3 gene (en-pou5f3), we reported that this PouV gene is involved in isthmus development at the midbrain-hindbrain boundary (MHB), which patterns the midbrain and cerebellum. Importantly, the functions of pou5f3 reportedly differ before and after the end of gastrulation. In the present study, we examined in detail the effects of en-pou5f3 induction on isthmus development during embryogenesis. When en-pou5f3 was induced around the end of gastrulation (bud stage), the isthmus was abrogated or deformed by the end of somitogenesis (24 hours post-fertilization). At this stage, the expression of MHB markers -- such as pax2a, fgf8a, wnt1, and gbx2 -- was absent in embryos lacking the isthmus structure, whereas it was present, although severely distorted, in embryos with a deformed isthmus. We further found that, after en-pou5f3 induction at late gastrulation, pax2a, fgf8a, and wnt1 were immediately and irreversibly downregulated, whereas the expression of en2a and gbx2 was reduced only weakly and slowly. Induction of en-pou5f3 at early somite stages also immediately downregulated MHB genes, particularly pax2a, but their expression was restored later. Overall, the data suggested that pou5f3 directly upregulates at least pax2a and possibly fgf8a and wnt1, which function in parallel in establishing the MHB, and that the role of pou5f3 dynamically changes around the end of gastrulation. We next examined the transcriptional regulation of pax2a using both in vitro and in vivo reporter analyses; the results showed that two upstream 1.0-kb regions with sequences conserved among vertebrates specifically drove transcription at the MHB. These reporter analyses confirmed that development of the isthmic organizer is regulated by PouV through direct regulation of pax2/pax2a in vertebrate embryos.

Effect of counterions on the structure and dynamics of water near a negatively charged surfactant: a theoretical vibrational sum frequency generation study.

Charged aqueous interfaces are of paramount importance in electrochemical, biological and environmental sciences. The properties of aqueous interfaces with ionic surfactants can be influenced by the presence of counterions. Earlier experiments involving vibrational sum frequency generation (VSFG) spectroscopy of aqueous interfaces with negatively charged sodium dodecyl sulfate (Na+DS- or SDS) surfactants revealed that the hydrogen bonding strength of the interfacial water molecules follows a certain order when salts of monovalent and divalent cations are added. It is known that cations do not directly participate in hydrogen bonding with water molecules, rather they only influence the hydrogen bonded network through their electrostatic fields. In the current work, we have simulated the aqueous interfacial systems of sodium dodecyl sulfate in the presence of chloride salts of mono and divalent countercations. The electronic polarization effects on the ions are considered at a mean-field level within the electronic continuum correction model. Our calculations of the VSFG spectra show a blue shift in the presence of added countercations whose origin is traced to different relative contributions of water molecules from the solvation shells of the surfactant headgroups and the remaining water molecules in the presence of countercations. Furthermore, the cations shield the electric fields of the surfactant headgroups, which in turn influences the contributions of water molecules to the total VSFG spectrum. This shielding effect becomes more significant when divalent countercations are present. The dynamics of water molecules is found to be slower at the interface in comparison to the bulk. The interfacial depth dependence of various dynamical quantities shows that the interface is structurally and dynamically more heterogeneous at the microscopic level.

Unraveling the dynamic slowdown in supercooled water: The role of dynamic disorder in jump motions.

When a liquid is rapidly cooled below its melting point without inducing crystallization, its dynamics slow down significantly without noticeable structural changes. Elucidating the origin of this slowdown has been a long-standing challenge. Here, we report a theoretical investigation into the mechanism of the dynamic slowdown in supercooled water, a ubiquitous yet extraordinary substance characterized by various anomalous properties arising from local density fluctuations. Using molecular dynamics simulations, we found that the jump dynamics, which are elementary structural change processes, deviate from Poisson statistics with decreasing temperature. This deviation is attributed to slow variables competing with the jump motions, i.e., dynamic disorder. The present analysis of the dynamic disorder showed that the primary slow variable is the displacement of the fourth nearest oxygen atom of a jumping molecule, which occurs in an environment created by the fluctuations of molecules outside the first hydration shell. As the temperature decreases, the jump dynamics become slow and intermittent. These intermittent dynamics are attributed to the prolonged trapping of jumping molecules within extended and stable low-density domains. As the temperature continues to decrease, the number of slow variables increases due to the increased cooperative motions. Consequently, the jump dynamics proceed in a higher-dimensional space consisting of multiple slow variables, becoming slower and more intermittent. It is then conceivable that with further decreasing temperature, the slowing and intermittency of the jump dynamics intensify, eventually culminating in a glass transition.

Trend differences in cervical spinal cord injuries before and after the coronavirus disease 2019 pandemic.

STUDY DESIGN: Cross-Sectional Study. OBJECTIVES: To investigate the changes in the characteristics of cervical spinal cord injuries (CSCI) before and after the coronavirus disease 2019 (COVID-19) pandemic among patients transported to our hospital in Japan. SETTING: Hospital with an emergency center in Chiba, Japan. METHODS: Patients eligible for the study were those transported within 24 h of injury and diagnosed with cervical spinal cord injury between January 2018 and December 2021 at our hospital. Medical records were retrospectively examined to investigate the number and characteristics of patients with CSCI. The clinical variables of patients with CSCI were compared according to the time of admission as related to the COVID-19 pandemic: 2018-19 (before) or 2020-21 (after). RESULTS: The total number of patients with CSCI from 2018 to 2021 was 108, with 57 before the COVID-19 pandemic and 51 after the COVID-19 pandemic. The number of severe cases with an injury severity score (ISS) of >16 decreased after COVID-19 (p < 0.05). Falls on level surfaces were the most common cause of injury both before and after COVID-19. Although the ranking of traffic accidents decreased after COVID-19, among those, the number of bicycle injuries tended to increase. CONCLUSIONS: The number of serious cases with an ISS > 16 decreased, presumably because of the decline in high-energy trauma due to the background decrease in the number of traffic accidents.

Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function.

Locating transition states is essential for understanding molecular reactions. We propose a double-ended transition state search method by revisiting a variational reaction path optimization method known as the MaxFlux method. Although its original purpose is to add temperature effects to reaction paths, we conversely let the temperature approach zero to obtain an asymptotically exact minimum energy path and its corresponding transition state in variational formalism with an energy-derivative-free objective function. Using several numerical techniques to directly optimize the objective function, the present method reliably finds transition states with low computational cost. In particular, only three force evaluations per iteration are sufficient. This is confirmed on a variety of molecular reactions where the nudged elastic band method often fails. The present method is implemented in Python using the Atomic Simulation Environment and is available on GitHub.

Conformational Dynamics in Proteins: Entangled Slow Fluctuations and Nonequilibrium Reaction Events.

Proteins exhibit conformational fluctuations and changes over various time scales, ranging from rapid picosecond-scale local atomic motions to slower microsecond-scale global conformational transformations. In the presence of these intricate fluctuations, chemical reactions occur and functions emerge. These conformational fluctuations of proteins are not merely stochastic random motions but possess distinct spatiotemporal characteristics. Moreover, chemical reactions do not always proceed along a single reaction coordinate in a quasi-equilibrium manner. Therefore, it is essential to understand spatiotemporal conformational fluctuations of proteins and the conformational change processes associated with reactions. In this Perspective, we shed light on the complex dynamics of proteins and their role in enzyme catalysis by presenting recent results regarding dynamic couplings and disorder in the conformational dynamics of proteins and rare but rapid enzymatic reaction events obtained from molecular dynamics simulations.

Infectious virus shedding duration reflects secretory IgA antibody response latency after SARS-CoV-2 infection.

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 transmission requires identifying the immune correlates that protect infectious virus shedding. Mucosal immunity prevents infection by SARS-CoV-2, which replicates in the respiratory epithelium and spreads rapidly to other hosts. However, whether mucosal immunity prevents the shedding of the infectious virus in SARS-CoV-2-infected individuals is unknown. We examined the relationship between viral RNA shedding dynamics, duration of infectious virus shedding, and mucosal antibody responses during SARS-CoV-2 infection. Anti-spike secretory IgA antibodies (S-IgA) reduced viral RNA load and infectivity more than anti-spike IgG/IgA antibodies in infected nasopharyngeal samples. Compared with the IgG/IgA response, the anti-spike S-IgA post-infection responses affected the viral RNA shedding dynamics and predicted the duration of infectious virus shedding regardless of the immune history. These findings highlight the importance of anti-spike S-IgA responses in individuals infected with SARS-CoV-2 for preventing infectious virus shedding and SARS-CoV-2 transmission. Developing medical countermeasures to shorten S-IgA response time may help control human-to-human transmission of SARS-CoV-2 infection and prevent future respiratory virus pandemics.

Source apportionment of anthropogenic and biogenic organic aerosol over the Tokyo metropolitan area from forward and receptor models.

Organic aerosol (OA) is a dominant component of PM2.5, and accurate knowledge of its sources is critical for identification of cost-effective measures to reduce PM2.5. For accurate source apportionment of OA, we conducted field measurements of organic tracers at three sites (one urban, one suburban, and one forest) in the Tokyo Metropolitan Area and numerical simulations of forward and receptor models. We estimated the source contributions of OA by calculating three receptor models (positive matrix factorization, chemical mass balance, and secondary organic aerosol (SOA)-tracer method) using the ambient concentrations, source profiles, and production yields of OA tracers. Sensitivity simulations of the forward model (chemical transport model) for precursor emissions and SOA formation pathways were conducted. Cross-validation between the receptor and forward models demonstrated that biogenic and anthropogenic SOA were better reproduced by the forward model with updated modules for emissions of biogenic volatile organic compounds (VOC) and for SOA formation from biogenic VOC and intermediate-volatility organic compounds than by the default setup. The source contributions estimated by the forward model generally agreed with those of the receptor models for the major OA sources: mobile sources, biomass combustion, biogenic SOA, and anthropogenic SOA. The contributions of anthropogenic SOA, which are the main focus of this study, were estimated by the forward and receptor models to have been between 9 % and 15 % in summer 2019. The observed percent modern carbon data indicate that the amounts of anthropogenic SOA produced during daytime have substantially declined from 2007 to 2019. This trend is consistent with the decreasing trend of anthropogenic VOC, suggesting that reduction of anthropogenic VOC has been effective in reducing anthropogenic SOA in the atmosphere.

Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations.

The structural and dynamical properties of water can be greatly altered by the anisotropic interfacial environment. Here, we study the intermolecular vibration and relaxation dynamics of a water film and a water droplet on a graphene surface based on low-frequency Raman spectra calculated from molecular dynamics simulations. The calculated Raman spectra of the interfacial water systems show a weakened libration peak and an enhanced intermolecular hydrogen bond (HB) stretching peak compared to the spectrum of bulk water, which are attributed to softened orientation motion. We also find that the collective polarizability relaxation in the droplet is much slower than that in the film and bulk, which is completely different from the collective dipole relaxation. The slow relaxation is due to a positive correlation between the induced polarizabilities of distinct molecules caused by the global and anisotropic structural fluctuations of the water droplet. Furthermore, we find that the two-dimensional HB network by the orientation-ordered interfacial water molecules leads to different intermolecular vibration dynamics between the parallel and perpendicular components. The present theoretical study demonstrates that low-frequency Raman spectroscopy can reveal the anisotropic and finite effects on the intermolecular dynamics of the water film and droplet.

Non-Omicron breakthrough infection with higher viral load and longer vaccination-infection interval improves SARS-CoV-2 BA.4/5 neutralization.

The immune responses to SARS-CoV-2 variants in COVID-19 cases are influenced by various factors including pre-existing immunity via vaccination and prior infection. Elucidating the drivers for upgrading neutralizing activity to SARS-CoV-2 in COVID-19 cases with pre-existing immunity will aid in improving COVID-19 booster vaccines with enhanced cross-protection against antigenically distinct variants, including the Omicron sub-lineage BA.4/5. This study revealed that the magnitude and breadth of neutralization activity to SARS-CoV-2 variants after breakthrough infections are determined primarily by upper respiratory viral load and vaccination-infection time interval. Extensive neutralizing breadth, covering even the most antigenically distant BA.4/5, was observed in cases with higher viral load and longer time intervals. Antigenic cartography depicted a critical role of the time interval in expanding the breadth of neutralization to SARS-CoV-2 variants. Our results illustrate the importance of dosing interval optimization as well as antigen design in developing variant-proof booster vaccines.

Maternal Exposure to Fine Particulate Matter and Its Chemical Components Increasing the Occurrence of Gestational Diabetes Mellitus in Pregnant Japanese Women.

Introduction: PM2.5 exposure is a suspected risk factor for diabetes. It is hypothesized that maternal PM2.5 exposure contributes to the development of gestational diabetes mellitus (GDM). The association between PM2.5 exposure and GDM is controversial and limited evidence is available for the exposure to PM2.5 chemical components. We investigated the association between maternal exposure to total PM2.5 mass and its components, particularly over the first trimester (early placentation period), and GDM. Methods: Data were obtained from the Japan Perinatal Registry Network database, which includes all live births and stillbirths after 22 weeks of gestation at 39 cooperating hospitals in 23 Tokyo wards (2013-2015). At one fixed monitoring site, we performed daily filter sampling of fine particles and measured daily concentrations of carbon and ion components. The average concentrations of total PM2.5 and its components over the 3 months before pregnancy and the first (0-13 gestational weeks) and second (14-27 gestational weeks) trimesters were calculated and assigned to each woman. We estimated the odds ratios (ORs) of GDM in a multilevel logistic regression model. Results: Among 82,773 women (mean age at delivery = 33.7 years) who delivered singleton births, 3,953 (4.8%) had GDM. In the multiexposure period model, an association between total PM2.5 exposure and GDM was observed for exposure over the first trimester (OR per interquartile range (IQR = 3.63 µg/m3) increase = 1.09; 95% confidence interval (CI) = 1.02-1.16), but not for the 3 months before pregnancy or the second trimester. For PM2.5 components, only organic carbon exposure over the first trimester was positively associated with GDM (OR per IQR (0.51 µg/m3) increase = 1.10; 1.00-1.21). Conclusions: This is the first evidence that exposure to total PM2.5 and one of its components, organic carbon, over the first trimester increases GDM occurrence in Japan.

Intranasal vaccination induced cross-protective secretory IgA antibodies against SARS-CoV-2 variants with reducing the potential risk of lung eosinophilic immunopathology.

To control the coronavirus disease 2019 (COVID-19) pandemic, there is a need to develop vaccines to prevent infection with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants. One candidate is a nasal vaccine capable of inducing secretory IgA antibodies in the mucosa of the upper respiratory tract, the initial site of infection. However, regarding the development of COVID-19 vaccines, there is concern about the potential risk of inducing lung eosinophilic immunopathology as a vaccine-associated enhanced respiratory disease as a result of the T helper 2 (Th2)-dominant adaptive immune response. In this study, we investigated the protective effect against virus infection induced by intranasal vaccination of recombinant trimeric spike protein derived from SARS-CoV-2 adjuvanted with CpG oligonucleotides, ODN2006, in mouse model. The intranasal vaccine combined with ODN2006 successfully induced not only systemic spike-specific IgG antibodies, but also secretory IgA antibodies in the nasal mucosa. Secretory IgA antibodies showed high protective ability against SARS-CoV-2 variants (Alpha, Beta and Gamma variants) compared to IgG antibodies in the serum. The nasal vaccine of this formulation induced a high number of IFN-γ-secreting cells in the draining cervical lymph nodes and a lower spike-specific IgG1/IgG2a ratio compared to that of subcutaneous vaccination with alum as a typical Th2 adjuvant. These features are consistent with the induction of the Th1 adaptive immune response. In addition, mice intranasally vaccinated with ODN2006 showed less lung eosinophilic immunopathology after viral challenge than mice subcutaneously vaccinated with alum adjuvant. Our findings indicate that intranasal vaccine adjuvanted with ODN2006 could be a candidate that can prevent the infection of antigenically different variant viruses, reducing the risk of vaccine-associated enhanced respiratory disease.

Molecular Insights into the Intrinsic Dynamics and Their Roles During Catalysis in Pin1 Peptidyl-prolyl Isomerase.

Proteins are intrinsically dynamic and change conformations over a wide range of time scales. While the conformational dynamics have been realized to be important for protein functions, e.g., in activity-stability trade-offs, how they play a role during enzyme catalysis has been of debate over decades. By studying Pin1 peptidyl-prolyl isomerase using extensive molecular dynamics simulations, here we discuss how the slow intrinsic dynamics of Pin1 observed in the NMR relaxation dispersion experiment occur and couple to isomerization reactions in molecular detail. In particular, we analyze the angular correlation functions of the backbone N-H bonds and find that slow conformational transitions occur at about the 310 helix in the apo state. These events at the helical region further affect the residues at about the ligand binding site. Unfolding of this helix leads to a tight hydrogen bond between the helical region and the ligand binding loop, thus forming a stable coiled structure. The helical and coiled structures are found to be characteristic of the Pin1-ligand complex with the ligand in the trans and cis states, respectively. These results indicate that the changes in the slow dynamics of Pin1 by the isomerization reaction occur via the shift in populations of the helical and coiled states, where the balance is dependent on the ligand isomerization states.

A Case-Crossover Analysis of the Association between Exposure to Total PM2.5 and Its Chemical Components and Emergency Ambulance Dispatches in Tokyo.

A limited number of studies have investigated the association between short-term exposure to PM2.5 components and morbidity. The present case-crossover study explored the association between exposure to total PM2.5 and its components and emergency ambulance dispatches, which is one of the indicators of morbidity, in the 23 Tokyo wards. Between 2016 and 2018 (mean mass concentrations of total PM2.5 13.5 µg/m3), we obtained data, from the Tokyo Fire Department, on the daily cases of ambulance dispatches. Fine particles were collected at a fixed monitoring site and were analyzed to estimate the daily mean concentrations of carbons and ions. We analyzed 1038301 cases of health-based all-cause ambulance dispatches by using a conditional logistic regression model. The average concentrations of total PM2.5 over one and the previous day were positively associated with the number of ambulance dispatches. In terms of PM2.5 components, the percentage increase per interquartile range (IQR) increase was 0.8% for elemental carbon (IQR = 0.8 µg/m3; 95% CI = 0.3-1.3%), 0.9% for sulfate (2.1 µg/m3; 0.5-1.4%), and 1.1% for ammonium (1.3 µg/m3; 0.4-1.8%) in the PM2.5-adjusted models. This is the first study to find an association between some specific components in PM2.5 and ambulance dispatches.

Regulation mechanisms of the dual ATPase in KaiC.

KaiC is a dual adenosine triphosphatase (ATPase), with one active site in its N-terminal domain and another in its C-terminal domain, that drives the circadian clock system of cyanobacteria through sophisticated coordination of the two sites. To elucidate the coordination mechanism, we studied the contribution of the dual-ATPase activities in the ring-shaped KaiC hexamer and these structural bases for activation and inactivation. At the N-terminal active site, a lytic water molecule is sequestered between the N-terminal domains, and its reactivity to adenosine triphosphate (ATP) is controlled by the quaternary structure of the N-terminal ring. The C-terminal ATPase activity is regulated mostly by water-incorporating voids between the C-terminal domains, and the size of these voids is sensitive to phosphoryl modification of S431. The up-regulatory effect on the N-terminal ATPase activity inversely correlates with the affinity of KaiC for KaiB, a clock protein constitutes the circadian oscillator together with KaiC and KaiA, and the complete dissociation of KaiB from KaiC requires KaiA-assisted activation of the dual ATPase. Delicate interactions between the N-terminal and C-terminal rings make it possible for the components of the dual ATPase to work together, thereby driving the assembly and disassembly cycle of KaiA and KaiB.

Excited states of chlorophyll a and b in solution by time-dependent density functional theory.

The ground state and excited state electronic properties of chlorophyll (Chl) a and Chl b in diethyl ether, acetone, and ethanol solutions are investigated using quantum mechanical and molecular mechanical calculations with density functional theory (DFT) and time-dependent DFT (TDDFT). Although the DFT/TDDFT methods are widely used, the electronic structures of molecules, especially large molecules, calculated with these methods are known to be strongly dependent on the functionals and the parameters used in the functionals. Here, we optimize the range-separated parameter, µ, of the CAM-B3LYP functional of Chl a and Chl b to reproduce the experimental excitation energy differences of these Chl molecules in solution. The optimal values of µ for Chl a and Chl b are smaller than the default value of µ and that for bacteriochlorophyll a, indicating the change in the electronic distribution, i.e., an increase in electron delocalization, within the molecule. We find that the electronic distribution of Chl b with an extra formyl group is different from that of Chl a. We also find that the polarity of the solution and hydrogen bond cause the decrease in the excitation energies and the increase in the widths of excitation energy distributions of Chl a and Chl b. The present results are expected to be useful for understanding the electronic properties of each pigment molecule in a local heterogeneous environment, which will play an important role in the excitation energy transfer in light-harvesting complex II.