KV1.2 channel-specific blocker from Mesobuthus eupeus scorpion venom: Structural basis of selectivity.
The method ofWave Packet Molecular Dynamics Method (WPMD) is a promising replacement of the classical molecular dynamics for the simulations of many-electron systems including nonideal plasmas. In this contribution we report on a packet splitting technique where an electron is represented by multiple Gaussians, with mixing coefficients playing the role of additional dynamic variables. It provides larger flexibility and better accuracy than the original WPMD with a single Gaussian per electron. As a test case we consider ionization of hydrogen atom in a short laser pulse, where the split packets provide a basis for quantum branching.
The wave packet molecular dynamics (WPMD) method provides a variational approximation to the solution of the time-dependent Schr¨odinger equation. Its application in the field of high-temperature dense plasmas has yielded diverging electron width (spreading), which results in diminishing electron-nuclear interactions. Electron spreading has previously been ascribed to a shortcoming of the WPMD method and has been counteracted by various heuristic additions to the models used. We employ more accurate methods to determine if spreading continues to be predicted by them and how WPMD can be improved. A scattering process involving a single dynamic electron interacting with a periodic array of statically screened protons is used as a model problem for comparison. We compare the numerically exact split operator Fourier transform method, the Wigner trajectory method, and the time-dependent variational principle (TDVP). Within the framework of the TDVP, we use the standard variational form of WPMD, the single Gaussian wave packet (WP), as well as a sum of Gaussian WPs, as in the split WP method. Wave packet spreading is predicted by all methods, so it is not the source of the unphysical diminishing of electron-nuclear interactions in WPMD at high temperatures. Instead, the Gaussian WP’s inability to correctly reproduce breakup of the electron’s probability density into localized density near the protons is responsible for the deviation from more accurate predictions. Extensions of WPMD must include a mechanism for breakup to occur in order to yield dynamics that lead to accurate electron densities.
This paper describes the surface environment of the dense plasma arcs that damage rf accelerators, tokamaks, and other high gradient structures. We simulate the dense, nonideal plasma sheath near a metallic surface using molecular dynamics (MD) to evaluate sheaths in the non-Debye region for high density, low temperature plasmas. We use direct two-component MD simulations where the interactions between all electrons and ions are computed explicitly. We find that the non-Debye sheath can be extrapolated from the Debye sheath parameters with small corrections. We find that these parameters are roughly consistent with previous particle-in-cell code estimates, pointing to densities in the range 10^24–10^25 m^3. The high surface fields implied by these results could produce field emission that would short the sheath and cause an instability in the time evolution of the arc, and this mechanism could limit the maximum density and surface field in the arc. These results also provide a way of understanding how the properties of the arc depend on the properties (sublimation energy, for example) of the metal. Using these results, and equating surface tension and plasma pressure, it is possible to infer a range of plasma densities and sheath potentials from scanning electron microscope images of arc damage. We find that the high density plasma these results imply and the level of plasma pressure they would produce is consistent with arc damage on a scale 100 nm or less, in examples where the liquid metal would cool before this structure would be lost. We find that the submicron component of arc damage, the burn voltage, and fluctuations in the visible light production of arcs may be the most direct indicators of the parameters of the dense plasma arc, and the most useful diagnostics of the mechanisms limiting gradients in accelerators.
Plasmatic membranes contain high amount of membrane proteins. They perform vital functions of life, so any disruptions in their structure result in pathologies and diseases. Studies of these proteins with experimental methods are very complicated and expensive, as they require the membrane environment. Despite considerable progress achieved so far in methods of structure determination and property analysis, many computational methods are developing to predict the structural and dynamical parameters of proteins in membranes. Among the algorithms of modeling are the homology analysis, de novo structure prediction, molecular dynamics simulations and other. With growing computational capabilities, sophisticated techniques are developed taking into account more environmental factors. Combined approaches with different levels of approximation of intermolecular interactions are widely used. The major interest in studies of membrane proteins is focused on their transmembrane domains that are fundamental structural elements and are constituted by α-helices or helical bundles incorporated into lipid bilayer in most cases. Therefore, the fundamental problem of interaction of a pair of helices in membrane arises: the exact mechanism of this process is still not so clear. In place of the prevailing concept of dimerization motifs that states the importance of protein-protein contacts, a new model of the membrane as an adaptable lipid matrix is proposed. It states that biological membrane can adjust its properties around proteins and also modulates their activity. This mechanism of the mutual influence of two components is challenging modern computational methods of membrane model- ing because these systems are quite large and include many components to be treated accurately. Nowadays, investigations of the complex multi-component model systems become possible with modern methods of computational experiment.
Сборник подготовлен к юбилею доктора исторических наук Ирины Геннадиевны Коноваловой, зам. директора, главного научного сотрудника, зав. Отделом специальных исторических дисциплин и зав. Центром исторической географии Института всеобщей истории РАН, крупнейшего в нашей стране востоковеда, автора большого числа исследований и публикаций источников, выдающегося специалиста в области исторической географии, ответственного редактора недавно организованного ею альманаха "Историческая география". В сборник вошли статьи ее коллег и друзей, написанные по следующим направлениям: историческая география, гуманитарная и культурная география, история географии и картографии.
Для историков, географов, филологов.
Many environmental stimuli present a quasi-rhythmic structure at different timescales that the brain needs to decompose and integrate. Cortical oscillations have been proposed as instruments of sensory de-multiplexing, i.e., the parallel processing of different frequency streams in sensory signals. Yet their causal role in such a process has never been demonstrated. Here, we used a neural microcircuit model to address whether coupled theta–gamma oscillations, as observed in human auditory cortex, could underpin the multiscale sensory analysis of speech. We show that, in continuous speech, theta oscillations can flexibly track the syllabic rhythm and temporally organize the phoneme-level response of gamma neurons into a code that enables syllable identification. The tracking of slow speech fluctuations by theta oscillations, and its coupling to gamma-spiking activity both appeared as critical features for accurate speech encoding. These results demonstrate that cortical oscillations can be a key instrument of speech de-multiplexing, parsing, and encoding.
Сборник статей по проблемам ООПТ.
В сборник Трудов МОО включены избранные материалы XIII Международной орнитологической конференции Северной Евразии, состоявшейся в г. Оренбурге 30 апреля - 6 мая 2010 г. Тематика статей касается истории Мензбировского орнитологического общества и палеоорнитологии, общих проблем орнитологии, фауны и систематики птиц, их экологии и эволюции, а также вопросов охраны редких видов. Среди информационных материалов публикуется Резолюция XIII Орнитологической конференции Северной Евразии
Neuronal nicotinic acetylcholine receptors (NNRs) of the α7 subtype have been shown to contribute to the release of dopamine in the nucleus accumbens. The site of action and the underlying mechanism, however, are unclear. Here we applied a circuit modeling approach, supported by electrochemical in vivo recordings, to clarify this issue. Modeling revealed two potential mechanisms for the drop in accumbal dopamine efflux evoked by the selective α7 partial agonist TC-7020. TC-7020 could desensitize α7 NNRs located predominantly on dopamine neurons or glutamatergic afferents to them or, alternatively, activate α7 NNRs located on the glutamatergic afferents to GABAergic interneurons in the ventral tegmental area. Only the model based on desensitization, however, was able to explain the neutralizing effect of coapplied PNU-120596, a positive allosteric modulator. According to our results, the most likely sites of action are the preterminal α7 NNRs controlling glutamate release from cortical afferents to the nucleus accumbens. These findings offer a rationale for the further investigation of α7 NNR agonists as therapy for diseases associated with enhanced mesolimbic dopaminergic tone, such as schizophrenia and addiction