: The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of search...

Electrons and their interactions are intrinsic factors to affect the structure and properties of materials. Based on the "cluster-cluster-plus-glue-atom" model, an electron counting rule for complex metallic alloys (CMAs) has been revealed in this work (i. e. the CPGAMEC rule). Our results on the cluster structure and electron concentration of CMAs with apparent cluster features, indicate that ...

Ph.D., F.R.I.C. (Pp. 214, 15s.). London: Bailli6re, Tindall & Cox, 1964. Ths small book replaces the popular "Aids to Organic Chemistry" by the same author. The thirty-eight chapters cover structural isomerism and stereoisomerism, the general properties of the main groups of organic compounds and a brief description of important heterocyclic and polycyclic substances. The general lay-out is exc...

As an archetypal semimetal with complex and anisotropic Fermi surface and unusual electric properties (e.g., high electrical resistance, large magnetoresistance, and giant Hall effect), bismuth (Bi) has played a critical role in metal physics. In general, Bi displays diamagnetism with a high volumetric susceptibility ([Formula: see text]10-4). Here, we report unusual ferromagnetism in bulk Bi s...

This paper extends our graph-based approach to the verification of spatial properties of π-calculus specifications. The mechanism is based on an encoding for mobile calculi where each process is mapped into a graph (with interfaces) such that the denotation is fully abstract with respect to the usual structural congruence, i.e., two processes are equivalent exactly when the corresponding encodi...

In this paper, the effect of angle between predictor and corrector surfaces on the structural analysis is investigated. Two objective functions are formulated based on this angle and also the load factor. Optimizing these functions, and using the structural equilibrium path’s geometry, lead to two new constraints for the nonlinear solver. Besides, one more formula is achieved, which was p...

Although it is known that single-domain proteins fold and unfold by parallel pathways, demonstration of this expectation has been difficult to establish in experiments. Unfolding rate, [Formula: see text], as a function of force f, obtained in single-molecule pulling experiments on src SH3 domain, exhibits upward curvature on a [Formula: see text] plot. Similar observations were reported for ot...

Disulfide bridges strongly constrain the native structure of many proteins and predicting their formation is therefore a key sub-problem of protein structure and function inference. Most recently proposed approaches for this prediction problem adopt the following pipeline: first they enrich the primary sequence with structural annotations, second they apply a binary classifier to each candidate...

Genetic switches based on the [Formula: see text] system are master regulators of an array of cellular responses. Recent kinetic experiments have shown that [Formula: see text] can actively remove NF-κB bound to its genetic sites via a process called "molecular stripping." This allows the [Formula: see text] switch to function under kinetic control rather than the thermodynamic control contempl...