From COVID-19 to Green Recovery with natural capital accounting.

The COVID-19 pandemic and related social and economic emergencies induced massive public spending and increased global debt. Economic recovery is now an opportunity to rebuild natural capital alongside financial, physical, social and human capital, for long-term societal benefit. Yet, current decision-making is dominated by economic imperatives and information systems that do not consider society's dependence on natural capital and the ecosystem services it provides. New international standards for natural capital accounting (NCA) are now available to integrate environmental information into government decision-making. By revealing the effects of policies that influence natural capital, NCA supports identification, implementation and monitoring of Green Recovery pathways, including where environment and economy are most positively interlinked.

Five Lessons from COVID-19 for Advancing Climate Change Mitigation.

The nexus of COVID-19 and climate change has so far brought attention to short-term greenhouse gas (GHG) emissions reductions, public health responses, and clean recovery stimulus packages. We take a more holistic approach, making five broad comparisons between the crises with five associated lessons for climate change mitigation policy. First, delay is costly. Second, policy design must overcome biases to human judgment. Third, inequality can be exacerbated without timely action. Fourth, global problems require multiple forms of international cooperation. Fifth, transparency of normative positions is needed to navigate value judgments at the science-policy interface. Learning from policy challenges during the COVID-19 crisis could enhance efforts to reduce GHG emissions and prepare humanity for future crises.

PDBcal: a comprehensive dataset for receptor-ligand interactions with three-dimensional structures and binding thermodynamics from isothermal titration calorimetry.

Compounds designed solely based on structure often do not result in any improvement of the binding affinity because of entropy-enthalpy compensation. Thermodynamic data along with structure provide an opportunity to gain a deeper understanding of this effect and aid in the refinement of scoring functions used in computational drug design. Here, we scoured the literature and constructed the most comprehensive hand-curated calorimetry dataset to date. It contains thermodynamic and structural data for more than 400 receptor-ligand complexes. The dataset can be accessed through a web interface at http://www.pdbcal.org. The thermodynamic data consists of free energy, enthalpy, entropy and heat capacity as measured by isothermal titration calorimetry (ITC). The dataset also contains the experimental conditions that were used to carry out the ITC experiments. The chemical structures of the ligands are also provided. Analysis of the data confirms the existence of enthalpy-entropy compensation effect for the first time using strictly ITC data.

Comparison of Semiempirical ZILSH and DFT Calculations of Exchange Constants in the Single Molecule Magnet [Fe8O2(OH)12(tacn)6](8.).

The exchange constants describing magnetic interactions between high spin Fe(3+) ions in the complex [Fe8O2(OH)12(tacn)6](8+) have been estimated with the semiempirical ZILSH method, and the results compared to those of DFT calculations and experimental magnetic studies. The ZILSH method provides more accurate estimates of the exchange constants than the DFT calculations, particularly for the "body-body" interaction within the central Fe4 "butterfly" unit of the complex. This interaction is found to be antiferromagnetic, which contrasts with the DFT description but is in agreement with experimental studies on smaller Fe4 butterfly complexes and known empirical correlations between exchange constants and structural parameters. The ground-state wavefunction obtained by diagonalizing the Heisenberg spin Hamiltonian matrix has a spin of ten, in agreement with previous experimental and theoretical studies. Spin alignments in the ground state demonstrate how spin frustration can lead to nonzero spin in complexes with exclusively antiferromagnetic exchange interactions.