PubMed · 13548135
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K ANTENEN. 1958-05-15. Microphotometry.. https://doi.org/10.1007/bf02158660
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Dynamic force spectroscopy of single molecules is described by a model that predicts a distribution of rupture forces, the corresponding mean rupture force, and variance, which are all amenable to experimental tests. The distribution has a pronounced asymmetry, which has recently been observed experimentally. The mean rupture force follows a (lnV)2/3 dependence on the pulling velocity, V, and differs from earlier predictions. Interestingly, at low pulling velocities, a rebinding process is obtained whose signature is an intermittent behavior of the spring force, which delays the rupture. An extension to include conformational changes of the adhesion complex is proposed, which leads to the possibility of bimodal distributions of rupture forces.
The EVA descriptor is derived from fundamental IR and Raman range molecular vibrational frequencies. EVA is sensitive to 3-D structure, but has an advantage over field-based 3-D QSAR methods inasmuch as it is invariant to both translation and rotation of the structures concerned and thus structural superposition is not required. The latter property and the demonstration of the effectiveness of the descriptor for QSAR means that EVA has been the subject of a great deal of interest from the modelling community. This review describes the derivation of the descriptor, details its main parameters and how to apply them, and provides an overview of the validation that has been done with the descriptor. A recent enhancement to the technique is described which involves the localised adjustment of variance in such a way that enhanced internal and external predictability may be obtained. Despite the statistical quality of EVA QSAR models, the main draw-back to the descriptor at present is the difficulty associated with back-tracking from a PLS model to an EVA pharmacophore. Brief comment is made on the use of the EVA descriptor for diversity studies and the similarity searching of chemical structure databases.
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