积分中值定理的较一般情况的几何意义及其推广形式

描述了积分中值定理的较一般情况的几何意义,给出了积分中值定理的推广形式.     

Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries

Comparative molecular field analysis has been applied to a data set of thermolysin inhibitors. Fields expressed in terms of molecular similarity indices (CoMSIA) have been used instead of the usually applied Lennard-Jones- and Coulomb-type potentials (CoMFA). Five different properties, assumed to cover the major contributions responsible for ligand binding, have been considered: steric, electrostatic, hydrophobic, and hydrogen-bond donor or acceptor properties. The statistical evaluation of the field properties by PLS analysis reveals a similar predictive potential to CoMFA. However, significantly improved and easily interpretable contour maps are obtained. The features in these maps intuitively suggest where to modify a molecular structure in terms of physicochemical properties and functional groups in order to improve its binding affinity. They can also be interpreted with respect to the known structural protein environment of thermolysin. Most of the highlighted regions in the maps are mirrored by features in the surrounding environment required for binding. Using the derived correlation model, different members of a combinatorial library designed for thermolysin inhibition have been scored for affinity. The results obtained demonstrate the prediction power of the CoMSIA method.     

Interpretation by Implementation for Understanding a Multiagent Organization

This paper stresses the importance of focusing on the modeling process of computational models for precisely understanding a complex organization and for solving given problems in the organization. Based on our claim, we proposes a method of interpretation by implementation (IbI), which explores factors that drastically change simulation results through an investigation on the modeling process of computational models. A careful investigation on the capabilities of the IbI approach, which comprises the three methods of (a) breakdown and representation, (b) assumption or premise modification, and (c) layer change investigation, derives the following conclusions: (1) the IbI approach has the potential of finding underlying factors that determine the characteristics of an organization; (2) the IbI approach can specify points of attention at necessary levels when analyzing an organization; and (3) the IbI approach has suchadvantages as wide applicability, the effective use of employed models, and KISS principle support.     

Molecular orbital calculations based on linear combinations of fragment orbitals

A semiempirical MO method based on localized fragment orbitals has been developed, which is particularly suited for the construction of orbital correlation diagrams for the discussion of the electronic structure of complex molecules in terms of fragments and their interactions. The method allows for the inclusion of experimental ionization potentials and electron affinities of the fragments within the calculation of the Fock matrix elements and may thus form the basis of an interpretation of photoelectron spectra, comparable to the interpretation of UV spectra by means of the MIM method of Longuet-Higgins and Murrell. Several levels of approximation are discussed using the acrolein molecule as an example.     

Third-Person Internalism: A Critical Examination of Externalism and a Foundation-Oriented Alternative

This paper starts with an examination of the major problems of foundation-oriented epistemology in Sect. 2. Then, in Sects. 3–4, it is argued that the externalistic re-definition of knowledge deprives this concept from useful applications to human’s epistemic practice. From the viewpoint of cultural evolution, the condition of justification is the most important ingredient of knowledge. An alternative foundation-oriented conception of knowledge called third-person internalism is developed in Sect. 2 and Sect. 5. It combines insights of externalism with the requirement of second-order justification. The application of third-person internalism to contextualistic positions leads to an important constraint on contextualism (Sect. 6). The final section (Sect. 7) sketches new prospects for a foundation-oriented epistemology which are based on epistemic optimality arguments.     

A Transactional Analysis of Interaction-Free Measurements

The transactional interpretation of quantum mechanics is applied to the “interaction-free” measurement scenario of Elitzur and Vaidman and to the Quantum Zeno effect version of the measurement scenario by Kwiat et al. It is shown that the non-classical information provided by the measurement scheme is supplied by the probing of the intervening object by incomplete offer and confirmation waves that do not form complete transactions or lead to real interactions.     

Complementarity Relations for Multi-Qubit Systems

No Heading We derive two complementarity relations that constrain the individual and bipartite properties that may simultaneously exist in a multi-qubit system. The first expression, valid for an arbitrary pure state of n qubits, demonstrates that the degree to which single particle properties are possessed by an individual member of the system is limited by the bipartite entanglement that exists between that qubit and the remainder of the system. This result implies that the phenomenon of entanglement sharing is one specific consequence of complementarity. The second expression, which holds for an arbitrary state of two qubits, pure or mixed, quantifies a tradeoff between the amounts of entanglement, separable uncertainty, and single particle properties that are encoded in the quantum state. The separable uncertainty is a natural measure of our ignorance about the properties possessed by individual subsystems, and may be used to completely characterize the relationship between entanglement and mixedness in two-qubit systems. The two-qubit complementarity relation yields a useful geometric picture in which the root mean square values of local subsystem properties act like coordinates in the space of density matrices, and suggests possible insights into the problem of interpreting quantum mechanics.