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61.
We study a model for a massive test particle in a microscopic periodic potential and interacting with a reservoir of light particles. In the regime considered, the fluctuations in the test particle’s momentum resulting from collisions typically outweigh the shifts in momentum generated by the periodic force, so the force is effectively a perturbative contribution. The mathematical starting point is an idealized reduced dynamics for the test particle given by a linear Boltzmann equation. In the limit that the mass ratio of a single reservoir particle to the test particle tends to zero, we show that there is convergence to the Ornstein–Uhlenbeck process under the standard normalizations for the test particle variables. Our analysis is primarily directed towards bounding the perturbative effect of the periodic potential on the particle’s momentum. 相似文献
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Tino Zaehle Pascale Sandmann Jeremy D Thorne Lutz Jäncke Christoph S Herrmann 《BMC neuroscience》2011,12(1):2
Background
Transcranial direct current stimulation (tDCS) is a technique that can systematically modify behaviour by inducing changes in the underlying brain function. In order to better understand the neuromodulatory effect of tDCS, the present study examined the impact of tDCS on performance in a working memory (WM) task and its underlying neural activity. In two experimental sessions, participants performed a letter two-back WM task after sham and either anodal or cathodal tDCS over the left dorsolateral prefrontal cortex (DLPFC). 相似文献64.
Dr. Jinying Zhang Zhen Zhu Prof. Dr. Yanquan Feng Hitoshi Ishiwata Dr. Yasumitsu Miyata Dr. Ryo Kitaura Dr. Jeremy E. P. Dahl Prof. Dr. Robert M. K. Carlson Dr. Natalie A. Fokina Prof. Dr. Peter R. Schreiner Prof. Dr. David Tománek Prof. Dr. Hisanori Shinohara 《Angewandte Chemie (International ed. in English)》2013,52(13):3536-3536
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Andrew S. Bell Joseph Bradley Jeremy R. Everett Michelle Knight Jens Loesel John Mathias David McLoughlin James Mills Robert E. Sharp Christine Williams Terence P. Wood 《Molecular diversity》2013,17(2):319-335
The screening files of many large companies, including Pfizer, have grown considerably due to internal chemistry efforts, company mergers and acquisitions, external contracted synthesis, or compound purchase schemes. In order to screen the targets of interest in a cost-effective fashion, we devised an easy-to-assemble, plate-based diversity subset (PBDS) that represents almost the entire computed chemical space of the screening file whilst comprising only a fraction of the plates in the collection. In order to create this file, we developed new design principles for the quality assessment of screening plates: the Rule of 40 (Ro40) and a plate selection process that insured excellent coverage of both library chemistry and legacy chemistry space. This paper describes the rationale, design, construction, and performance of the PBDS, that has evolved into the standard paradigm for singleton (one compound per well) high-throughput screening in Pfizer since its introduction in 2006. 相似文献
68.
Dr. Stéphanie Essafi Dr. David P. Tew Prof. Jeremy N. Harvey 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(21):5884-5888
Extensive density functional theory (DFT) calculations using the B3LYP functional were used to explore the sextet and quartet energy potential energy surfaces (PESs) of the title reaction, and as a basis to fit global analytical reactive PESs. Surface-hopping dynamics on these PESs reproduce the experimentally observed reactivity and confirm that hydrogen activation rather than spin-state change is rate-limiting at low reaction energy, where the main products are Fe+ and H2O. A change in spin state is inefficient in the product region so that excited-state 4Fe+ is the dominant product. At higher energies, spin-allowed hydrogen atom abstraction to form FeOH+ predominates. At intermediate energy, a previously unexpected rebound mechanism contributes significantly to the reactivity. 相似文献
69.
Lauren Tedmon Jeremy S. Barnes Hien P. Nguyen Kevin A. Schug 《Journal of the American Society for Mass Spectrometry》2013,24(3):399-409
Steroid hormones and their metabolites are currently undergoing clinical trials as potential therapeutics for traumatic brain injury (TBI). To support this work, it is necessary to develop improved procedures for differentiating isobaric species in this compound class. Equilin sulfate (E-S), estrone sulfate (E1-S), 17α-dihydroequilin sulfate (ADHE-S), and 17β-dihydroequilin sulfate (BDHE-S) are primary constituents in hormone replacement therapies, such as Premarin, which are among pharmaceuticals being investigated for TBI treatment. The latter three compounds are isomers and can be difficult to differentiate in trace analytical determinations. In this work, a systematic study of the fragmentation of ADHE-S, BDHE-S, E1-S, and E-S under different stages of higher order tandem mass spectrometry (MSn) and variation of collision energy, allowed optimization of conditions for distinguishing the isomeric structures. For epimeric variants (e.g., ADHE-S versus BDHE-S; α- versus β-stereoisomerization in the C-17 position), differentiation was achieved at MS4 and fragmentation was demonstrated through MS5. Computational analysis was performed to further explore differences in the fragmentation pathways due to changes in stereochemistry. 相似文献
70.
Yan Li Dr. Kazuki Fukushima Dr. Daniel J. Coady Dr. Amanda C. Engler Dr. Shaoqiong Liu Yuan Huang Dr. John S. Cho Dr. Yi Guo Dr. Lloyd S. Miller Dr. Jeremy P. K. Tan Dr. Pui Lai Rachel Ee Dr. Weimin Fan Prof. Yi Yan Yang Dr. James L. Hedrick 《Angewandte Chemie (International ed. in English)》2013,52(2):674-678