The stability of phases at finite temperatures is given by the free energy. But the fact that it is not expressible in terms of ensemble averages over functions of position and velocity coordinates, complicates its determination in atomistic simulations. In order to overcome this problem, thermodynamic integration methods are used. This method is not limited to thermodynamic paths which can be ...

Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscop...

Within-host competition is an important factor in host-parasite relationships, yet most studies consider interactions involving only single parasite species. We investigated the interaction between a virulent obligate entomopathogenic fungus, Metarhizium anisopliae var. anisopliae, and a normally avirulent, opportunistic fungal pathogen, Aspergillus flavus, in their leaf-cutting ant host, Acrom...