Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Smoked marine fish from Western Region, Ghana: a value chain assessment

The value chain analysis of ths report focused on smoked marine fish- overwhelmingly the most important fish product originating in Western Region, Ghana. Smoked fish from Western Region is mainly destined for the domestic market where demand is very strong. Small quantities of smoked fish are destined for markets in Togo, Benin and Nigeria. The underlying objective of the fisheries value chain analysis is to identify opportunities for growth in the fisheries value chain, with an emphasis on those opportunities that have the potential to generate significant additional livelihoods, particularly at the level of the fishing communities and for low-income groups. The results from the value chain analysis will be used to identify pilot interventions to promote those livelihood outcomes. The main focus for the study is smoked fish (major species/product forms) destined for domestic markets. However, work will also be undertaken on the fresh fish trade and frozen fish to find out more about the significance of these value chains.