Benchmarking calculations of excitonic couplings between bacteriochlorophylls

Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of experimental uncertainties poses a fundamental limit on the achievable accuracy. In particular, the uncertainty in crystallographic coordinates yields an uncertainty of about 20% in the calculated couplings. Because quantum-chemical corrections are smaller than 20% in most biologically relevant cases, their considerable computational cost is rarely justified. We therefore recommend the electrostatic TrEsp method across the entire range of molecular separations and orientations because its cost is minimal and it generally agrees with quantum-chemical calculations to better than the geometric uncertainty. We also caution against computationally optimizing a crystal structure before calculating couplings, as it can lead to large, uncontrollable errors. Understanding the unavoidable uncertainties can guard against striving for unrealistic precision; at the same time, detailed benchmarks can allow important qualitative questions--which do not depend on the precise values of the simulation parameters--to be addressed with greater confidence about the conclusions

Estimating carbon storage in windbreak trees on U.S. agricultural lands

Assessing carbon (C) capture and storage potential by the agroforestry practice of windbreaks has been limited. This is due, in part, to a lack of suitable data and associated models for estimating tree biomass and C for species growing under more opengrown conditions such as windbreaks in the Central Plains region of the United States (U.S.). We evaluated 15 allometric models using destructively sampled Pinus ponderosa (Lawson & C. Lawson) data from field windbreaks in Nebraska and Montana. Several goodness-of-fit metrics were used to select the optimal model. The Jenkins’ et al. model was then used to estimate biomass for 16 tree species in windbreaks projected over a 50 year time horizon in nine continental U.S. regions. Carbon storage potential in the windbreak scenarios ranged from 1.07 ± 0.21 to 3.84 ± 0.04 Mg C ha-1 year-1 for conifer species and from 0.99 ± 0.16 to 13.6 ± 7.72 Mg C ha-1 year-1 for broadleaved deciduous species during the 50 year period. Estimated mean C storage potentials across species and regions were 2.45 ± 0.42 and 4.39 ± 1.74 Mg C ha-1 year-1 for conifer and broadleaved deciduous species, respectively. Such information enhances our capacity to better predict the C sequestration potential of windbreaks associated with whole farm/ranch operations in the U.S

Estimating carbon storage in windbreak trees on U.S. agricultural lands

Assessing carbon (C) capture and storage potential by the agroforestry practice of windbreaks has been limited. This is due, in part, to a lack of suitable data and associated models for estimating tree biomass and C for species growing under more opengrown conditions such as windbreaks in the Central Plains region of the United States (U.S.). We evaluated 15 allometric models using destructively sampled Pinus ponderosa (Lawson & C. Lawson) data from field windbreaks in Nebraska and Montana. Several goodness-of-fit metrics were used to select the optimal model. The Jenkins’ et al. model was then used to estimate biomass for 16 tree species in windbreaks projected over a 50 year time horizon in nine continental U.S. regions. Carbon storage potential in the windbreak scenarios ranged from 1.07 ± 0.21 to 3.84 ± 0.04 Mg C ha-1 year-1 for conifer species and from 0.99 ± 0.16 to 13.6 ± 7.72 Mg C ha-1 year-1 for broadleaved deciduous species during the 50 year period. Estimated mean C storage potentials across species and regions were 2.45 ± 0.42 and 4.39 ± 1.74 Mg C ha-1 year-1 for conifer and broadleaved deciduous species, respectively. Such information enhances our capacity to better predict the C sequestration potential of windbreaks associated with whole farm/ranch operations in the U.S

Airborne radar sounding evidence for deformable sediments and outcropping bedrock beneath Thwaites Glacier, West Antarctica

The geologic and morphologic records of prior ice sheet configurations show evidence of rapid, back-stepping, meltwater intensive retreats. However, the potential for such a retreat in a contemporary glacier depends on the lithology of the current ice sheet bed, which lies beneath kilometers of ice, making its physical properties difficult to constrain. We use radar sounding and marine bathymetry data to compare the bed configuration of Thwaites Glacier to the bed of paleo-Pine Island Glacier. Using observed and modeled radar scattering, we show that the tributaries and upper trunk of Thwaites Glacier are underlain by ice flow-aligned bedforms consistent with deformable sediment and that the lower trunk is grounded on a region of high bed roughness consistent with outcropping bedrock. This is the same configuration as paleo-Pine Island Glacier during its retreat across the inner continental shelf

Metabolic Flexibility and Weight Status May Contribute to Inter-Individual Changes in Breastmilk Lipid Content in Response to an Acute Bout of Exercise: Preliminary Findings from a Pilot Study

International Journal of Exercise Science 13(2): 1756-1769, 2020. The purposes of this pilot study were to describe changes in breastmilk lipid content in response to an acute bout of moderate intensity exercise and to explore maternal metabolic health factors, including metabolic flexibility, which may impact this change. A cross-sectional, observational, pilot study design was performed in 14 women between 4 and 6 months postpartum. Whole body fasting lipid oxidation was assessed, a standardized high-fat breakfast was consumed, and lipid oxidation was again measured 120-minutes post-meal. Metabolic flexibility was determined by comparing the change in lipid oxidation before and after the meal. Women completed 30-minutes of moderate intensity treadmill walking 150-minutes post-meal. Breastmilk was expressed and analyzed for lipid content before and after exercise. Overall, there was no significant difference between pre- and post-exercise breastmilk lipid content (pre-exercise 59.4±36.1 g/L vs. post-exercise 52.5±20.7 g/L, p=0.26). However, five (36%) women had an increase in breastmilk lipid content in response to the exercise bout, compared to nine (64%) that had a decrease in breastmilk lipid content suggesting inter-individual variability. The change in breastmilk lipid content from pre- to post-exercise was positively correlated to metabolic flexibility (r=0.595, p=0.03). Additionally, post-exercise lipid content was positively correlated with body mass index (BMI), body composition, and postpartum weight retention. Preliminary findings from this pilot study suggest that metabolic flexibility and maternal weight status may help explain the inter-individual changes in breastmilk lipid content in response to an acute bout of moderate intensity exercise

Distribution of entanglement in light-harvesting complexes and their quantum efficiency

Recent evidence of electronic coherence during energy transfer in photosynthetic antenna complexes has reinvigorated the discussion of whether coherence and/or entanglement has any practical functionality for these molecular systems. Here we investigate quantitative relationships between the quantum yield of a light-harvesting complex and the distribution of entanglement among its components. Our study focusses on the entanglement yield or average entanglement surviving a time scale comparable to the average excitation trapping time. As a prototype system we consider the Fenna-Matthews-Olson (FMO) protein of green sulphur bacteria and show that there is an inverse relationship between the quantum efficiency and the average entanglement between distant donor sites. Our results suggest that longlasting electronic coherence among distant donors might help modulation of the lightharvesting function.Comment: Version accepted for publication in NJ

Excitation energy transfer in light-harvesting system: Effect of initial state

The light-harvesting is a problem of long interest. It becomes active again in recent years stimulated by suggestions of quantum effects in energy transport. Recent experiments found evidence that BChla 1 and BChla 6 are the first to be excited in the Fenna-Matthews-Olson(FMO) protein, theoretical studies, however, are mostly restricted to consider the exciton in BChla 1 initially. In this paper, we study the energy transport in the FMO complex by taking different initial states into account. Optimizations are performed for the decoherence rates as to maximal transport efficiency. Dependence of the energy transfer efficiency on the initial states is given and discussed. Effects of fluctuations in the site energies and couplings are also examined.Comment: 6 pages, 6 figures, J Phys B accepte

Exciton Dynamics in Photosynthetic Complexes: Excitation by Coherent and Incoherent Light

In this paper we consider dynamics of a molecular system subjected to external pumping by a light source. Within a completely quantum mechanical treatment, we derive a general formula, which enables to asses effects of different light properties on the photo-induced dynamics of a molecular system. We show that once the properties of light are known in terms of certain two-point correlation function, the only information needed to reconstruct the system dynamics is the reduced evolution superoperator. The later quantity is in principle accessible through ultrafast non-linear spectroscopy. Considering a direct excitation of a small molecular antenna by incoherent light we find that excitation of coherences is possible due to overlap of homogeneous line shapes associated with different excitonic states. In Markov and secular approximations, the amount of coherence is significant only under fast relaxation, and both the populations and coherences between exciton states become static at long time. We also study the case when the excitation of a photosynthetic complex is mediated by a mesoscopic system. We find that such case can be treated by the same formalism with a special correlation function characterizing ultrafast fluctuations of the mesoscopic system. We discuss bacterial chlorosom as an example of such a mesoscopic mediator and propose that the properties of energy transferring chromophore-protein complexes might be specially tuned for the fluctuation properties of their associated antennae.Comment: 12 page

Elevated Lipid Oxidation Is Associated with Exceeding Gestational Weight Gain Recommendations and Increased Neonatal Anthropometrics: A Cross-Sectional Analysis

BACKGROUND: Deviations from gestational weight gain (GWG) recommendations are associated with unfavorable maternal and neonatal outcomes. There is a need to understand how maternal substrate metabolism, independent of weight status, may contribute to GWG and neonatal outcomes. The purpose of this study was to explore the potential link between maternal lipid oxidation rate, GWG, and neonatal anthropometric outcomes. METHODS: Women (N = 32) with a lean pre-pregnancy BMI were recruited during late pregnancy and substrate metabolism was assessed using indirect calorimetry, before and after consumption of a high-fat meal. GWG was categorized as follows: inadequate, adequate, or excess. Shortly after delivery (within 48 h), neonatal anthropometrics were obtained. RESULTS: Using ANOVA, we found that fasting maternal lipid oxidation rate (grams/minute) was higher (p = 0.003) among women with excess GWG (0.1019 ± 0.0416) compared to women without excess GWG (inadequate = 0.0586 ± 0.0273, adequate = 0.0569 ± 0.0238). Findings were similar when lipid oxidation was assessed post-meal and also when expressed relative to kilograms of fat free mass. Absolute GWG was positively correlated to absolute lipid oxidation expressed in grams/minute at baseline (r = 0.507, p = 0.003), 2 h post-meal (r = 0.531, p = 0.002), and 4 h post-meal (r = 0.546, p = 0.001). Fasting and post-meal lipid oxidation (grams/minute) were positively correlated to neonatal birthweight (fasting r = 0.426, p = 0.015; 2-hour r = 0.393, p = 0.026; 4-hour r = 0.540, p = 0.001) and also to neonatal absolute fat mass (fasting r = 0.493, p = 0.004; 2-hour r = 0.450, p = 0.010; 4-hour r = 0.552, p = 0.001). CONCLUSIONS: A better understanding of the metabolic profile of women during pregnancy may be critical in truly understanding a woman\u27s risk of GWG outside the recommendations. GWG counseling during prenatal care may need to be tailored to women based not just on their weight status, but other metabolic characteristics