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This chapter argues that Cambodian civil society is young and fragile, and has been heavily dependent on international aid and reconstruction. These characteristics have largely shaped how civil society is defined domestically. Popular understanding and scholarship both typically perceive civil society to be formed by associational activities, and employ it as a lens for studying formal organizati
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Calculating binding free energies with quan-tum-mechanical (QM) methods is notoriously time-consum-ing. In this work, we studied whether such calculations can beaccelerated by using nonequilibrium (NE) moleculardynamics simulations employing Jarzynski’s equality. Westudied the binding of nine cyclic carboxylate ligands to theocta-acid deep-cavity host from the SAMPL4 challenge withthe reference po
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The enzyme nitrogenase contains a complicated MoFe7CS9 cofactor with 35 possible broken- symmetry (BS) states. We have studied how the energies of these states depend on the geometry, the surrounding protein, the DFT functional and the basis set, studying the resting state, a one- electron reduced state and a protonated state. We find that the effect of the basis set is small, up to 11 kJ/mol. Lik
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We have devised a new efficient approach tocompute combined quantum mechanical (QM) and molecularmechanical (MM, i.e. QM/MM) ligand-binding relative freeenergies. Our method employs the reference-potentialapproach with free-energy perturbation both at the MMlevel (between the two ligands) and from MM to QM/MM(for each ligand). To ensure that converged results areobtained for the MM → QM/MM perturb