Monotonicity criteria are established for the generalized Marcum Q-function, QM (α, β), the standard Nuttall Qfunction, QM,N (α, β), and the normalized Nuttall Q-function, QM,N (α, β), with respect to their real order indices M,N . Besides, closed-form expressions are derived for the computation of the standard and normalized Nuttall Q-functions for the case when M,N are odd multiples of 0.5 an...

the combination of quantum mechanics (qm) and molecular mechanics (mm) methods hasbecome alternative tool for many applications that pure qm and mm could not be suitable.the qm/mm method has been used for different type of problems, for example: structuralbiology, surface phenomena, and liquid phase. in this paper we have performed these methods forsome antibiotics and vitamins and then we comp...

In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in...

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...

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regions. Leveraging recent advances in electronic structure efficiency and accuracy, we investigate catalytic propertie...

Chemical standardization, along with morphological and DNA analysis ensures the authenticity and advances the integrity evaluation of botanical preparations. Achievement of a more comprehensive, metabolomic standardization requires simultaneous quantitation of multiple marker compounds. Employing quantitative 1H NMR (qHNMR), this study determined the total isoflavone content (TIfCo; 34.5-36.5% ...

Accurate precipitation forecasting is challenging, especially on the sub-seasonal to seasonal scale (14–90 days) which mandates bias correction. Quantile mapping (QM) has been employed as a universal method of correction it effective in correcting distribution attributes mean and variance, but neglects correlation between model observation data computing inefficiency large-scale applications. I...

1 2 JIŘ´I SOUČEK Abstract. We present models in which the indeterministic feature of Quantum Mechanics is represented in the form of definite physical mechanisms. Our way is completely different from so-called hidden parameter models, namely, we start from a certain variant of QM – deterministic QM – which has most features similar to QM, but the evolution in this theory is deterministic. Then ...

The old Bohr–Einstein debate about the completeness of quantum mechanics (QM) was held on an ontological ground. The completeness problem becomes more tractable, however, if it is preliminarily discussed from a semantic viewpoint. Indeed every physical theory adopts, explicitly or not, a truth theory for its observative language, in terms of which the notions of semantic objectivity and semanti...

Interpreting Quantum Theories attempts and achieves no less than three different goals. First, it provides an accessible introduction to the conceptual foundations of the algebraic approach to quantum theories—today’s most promising rigorous framework for the formulation of quantum theories that includes those applying to systems with an infinite number of degrees of freedom. Second, it present...