نتایج جستجو برای: qm calculation

تعداد نتایج: 104997  

2012
Carsten Held

Quantum mechanics (QM) is complete in a precise sense. It cannot be supplemented by more informative descriptions of physical systems given certain reasonable assumptions; this is what the no-hidden-variables proofs show. Theorems of Kochen-Specker-type (KS theorems) crucially employ an assumption of context-independence of the observables considered while those of Bell-type theorems use an ass...

Journal: :Applied Physics B 2023

This paper proposes a quantum key distribution (QKD) scheme for measurement-device-independent QKD (MDI-QKD) utilizing memory (QM), which is based on two distinct functions of QM: on-demand storage and multimode storage. We demonstrate nonlinear increase in the secure rate due to utilization QM. In protocol incorporating storage, it acknowledged that scaled by $R=O(\sqrt{\eta_{ch}})$ as $\eta_{...

Journal: :Journal of computational chemistry 2015
Samuel Genheden Ulf Ryde Pär Söderhjelm

The most general way to improve the accuracy of binding-affinity calculations for protein-ligand systems is to use quantum-mechanical (QM) methods together with rigorous alchemical-perturbation (AP) methods. We explore this approach by calculating the relative binding free energy of two synthetic disaccharides binding to galectin-3 at a reasonably high QM level (dispersion-corrected density fun...

2003
Claudio Garola Sandro Sozzo

The old Bohr–Einstein debate about the completeness of quantum mechanics (QM) was held on an ontological ground but can be transferred at a semantic level. 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 semantic completeness can be introduced and inquired. In particular, standard QM a...

Journal: :Genetics 1998
C Lai R McMahon C Young T F Mackay C H Langley

The quemao (qm) locus of Drosophila melanogaster is characterized by a P-element-associated mutant lacking most of the large bristles on the thorax and by several EMS-induced recessive lethals. quemao was cloned using a transposon tagging strategy. P-element-mediated transformation demonstrated that the cloned qm DNA sequence (from the 65F cytological region) rescues the mutant phenotype. A 2.3...

2014
Cordula Wagner Oliver Groene Caroline A. Thompson Maral Dersarkissian Niek S. Klazinga Onyebuchi A. Arah Rosa Suñol N Klazinga DS Kringos K Lombarts T Plochg MA Lopez M Secanell R Sunol P Vallejo P Bartels S Kristensen P Michel F Saillour-Glenisson F Vlcek M Car S Jones E Klaus P Garel K Hanslik M Saluvan C Bruneau A Depaigne-Loth C Shaw A Hammer O Ommen H Pfaff O Groene D Botje C Wagner H Kutaj-Wasikowska B Kutryba A Escoval M Franca F Almeman H Kus K Ozturk R Mannion OA Arah A Chow M DerSarkissian C Thompson A Wang A Thompson

OBJECTIVE The assessment of integral quality management (QM) in a hospital requires measurement and monitoring from different perspectives and at various levels of care delivery. Within the DUQuE project (Deepening our Understanding of Quality improvement in Europe), seven measures for QM were developed. This study investigates the relationships between the various quality measures. DESIGN It...

2002
Edward M. Reingold Nachum Dershowitz

Journal: :Physical chemistry chemical physics : PCCP 2014
Tong Zhu John Z H Zhang Xiao He

In this work, protein side chain (1)H chemical shifts are used as probes to detect and correct side-chain packing errors in protein's NMR structures through structural refinement. By applying the automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) method for ab initio calculation of chemical shifts, incorrect side chain packing was detected in the NMR structures of the Pin1...

Journal: :The Biochemical journal 2008
Liam J Smith Seamus Browne Adrian J Mulholland Timothy J Mantle

BVR-B (biliverdin-IXbeta reductase) also known as FR (flavin reductase) is a promiscuous enzyme catalysing the pyridine-nucleotide-dependent reduction of a variety of flavins, biliverdins, PQQ (pyrroloquinoline quinone) and ferric ion. Mechanistically it is a good model for BVR-A (biliverdin-IXalpha reductase), a potential pharmacological target for neonatal jaundice and also a potential target...

Journal: :Journal of chemical theory and computation 2014
Jesús I Mendieta-Moreno Ross C Walker James P Lewis Paulino Gómez-Puertas Jesús Mendieta José Ortega

In recent years, quantum mechanics/molecular mechanics (QM/MM) methods have become an important computational tool for the study of chemical reactions and other processes in biomolecular systems. In the QM/MM technique, the active region is described by means of QM calculations, while the remainder of the system is described using a MM approach. Because of the complexity of biomolecules and the...

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