A knowledge representation scheme, QUORUM (Qualitative reasoning Of Repair and Understanding of Mechanisms), has been constructed to apply qualitative techniques to the mechanical domain, which is an area that has been neglected in the qualitative reasoning field. In addition, QUORUM aims at providing foundations for building a repair expert system. The problem in constructing such a representa...

In April of 1950, at the Detroit ACS meeting, a group of chemists and physicists fell into a discussion of the inadequacies of valence theory, and what might be done to improve it. The need felt most acutely was a reliable table of the difficult integrals which inevitably turn up in valence calculations. Everyone agreed that a conference on such integrals would be desirable, both to find out wh...

Quantum mechanical (QM) methods are becoming popular in computational drug design and development mainly because high accuracy is required to estimate (relative) binding affinities. For low-to medium-throughput in silico screening, (e.g., scoring and prioritizing a series of inhibitors sharing the same molecular scaffold) efficient approximations have been developed in the past decade, like lin...

Mechanical methods of euthanasia have distinct welfare advantages, since when the methods are employed correctly animals are rendered instantly unconscious and hence unable to experience pain, fear or distress. When personnel are skilled and equipment is well maintained, death is rapidly and humanely induced, but these methods can be aesthetically disturbing for some people. Mechanical methods ...

T idea of developing a Special Issue on “Beyond QM/ MM: Fragment Quantum Mechanical Methods” for macromolecular simulations was conceived in March 2013 at Mesilla, New Mexico, where the Senior Editor (K.N.H.) and one of the guest editors (J.G.) attended the annual Mesilla Workshop on chemical dynamics. This proposal was warmly supported by the Editors, and an issue was quickly slated to be publ...

This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model. We emphasize three aspects: (a) use of quantum mechanical electronic structure methods such as molecular orbital theory and density functional theory, usually in conjunction with molecular mechanics; (b) treating vibrational mot...