A complete quasiclassical map for the dynamics of interacting fermions

We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving Heisenberg's equation of motion for one-body operators. In order to accommodate the effect of two-body terms, we further impose quantization on the spin-dependent occupation numbers in the classical equations of motion, with a parameter that is determined self-consistently. Expectation values for observables are taken with respect to an initial quasiclassical distribution that respects the original quantization of the occupation numbers. The proposed classical map becomes complete under the evolution of quadratic Hamiltonians and is extended for all even order observables. We show that the map provides an accurate description of the dynamics for an interacting quantum impurity model in the coulomb blockade regime, at both low and high temperatures. The numerical results are aided by a novel importance sampling scheme that employs a reference system to reduce significantly the sampling effort required to converge the classical calculations

Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional theory (TDDFT) around a suitable reference density. We show that the inclusion of the second order term renders the method a self-consistent scheme and improves the calculated optical spectra of molecules by a proper treatment of the coupled response. In the application to ion-fullerene collisions, the inclusion of self-consistency is found to be crucial for a correct description of the charge transfer between projectile and target. For a model of the photoreceptor in retinal proteins, nonadiabatic molecular dynamics simulations are performed and reveal problems of TDDFT in the prediction of intra-molecular charge transfer excitations.Comment: 9 pages, 8 figures. Minor changes in content wrt older versio

Is Individualism-Collectivism Associated with Self-Control? Evidence from Chinese and U.S. Samples

Self-control plays an important role in human’s daily life. In the recent two decades, scholars have exerted tremendous effort to examine the etiologies of the individual differences in self-control. Among numerous predictors of self-control, the role of culture has been relatively overlooked. In this study, the influences of cultural orientation on self-control were examined based on the collectivism-individualism framework using both self-report and behavioral task to assess self-control. A convenience sample of 542 Chinese and 446 U.S. undergraduates participated in the research. They were invited to fill out self-report questionnaires reporting their levels of attitudinal self-control and individualistic-collectivistic orientation after completing a computer-based Stroop task. Results of hierarchical regression models showed that Chinese participants reported less attitudinal self-control but had higher behavioral self-control than their U.S. counterparts. Moreover, individual-level individualism and collectivism was negatively and positively related to attitudinal self-control in both countries, respectively. Individual-level collectivism was significantly related to better behavioral self-control, but no significant results were found for the relationship between individual-level individualism and behavioral self-control. In sum, individualism and collectivism have some influences on individual differences in self-control. Implications for future research were discussed

Exact analytical solution to ultrasonic interfacial reflection enabling optimal oil film thickness measurement

The ultrasonic reflection from a lubricated interface has been widely analyzed to measure fluid film thickness, with different algorithms being applied to overcome measurement accuracy and resolution issues. Existing algorithms use either the amplitude or the phase angle of the ultrasonic interfacial reflection. In this paper, a new algorithm (named the “exact model – complex”) that simultaneously utilizes both the amplitude and the phase of the complex ultrasonic reflection coefficient is proposed and mathematically derived. General procedures for theoretical analysis in terms of measurement accuracy and uncertainty are proposed and applied to the new algorithm, the beneficial features of which (as compared to other existing algorithms) can be summarized as: 1) a direct calculation, instead of an iterative approximation, 2) guaranteed maximum measurement accuracy, and 3) acceptable measurement uncertainty. None of the existing methods have showed this combination of benefits. Moreover, two groups of raw data from previous experimental studies are utilized to further validate the practical feasibility of the new algorithm. Overall, the proposed “exact model – complex” algorithm fully exploits the potential of ultrasonic reflection for oil film thickness measurement, with an accurate and a convenient calculation suited to practical implementation

Casitas B-lineage lymphoma linker helix mutations found in myeloproliferative neoplasms affect conformation

Background: Casitas B-lineage lymphoma (Cbl or c-Cbl) is a RING ubiquitin ligase that negatively regulates protein tyrosine kinase (PTK) signalling. Phosphorylation of a conserved residue (Tyr371) on the linker helix region (LHR) between the substrate-binding and RING domains is required to ubiquitinate PTKs, thereby flagging them for degradation. This conserved Tyr is a mutational hotspot in myeloproliferative neoplasms. Previous studies have revealed that select point mutations in Tyr371 can potentiate transformation in cells and mice but not all possible mutations do so. To trigger oncogenic potential, Cbl Tyr371 mutants must perturb the LHR-substrate-binding domain interaction and eliminate PTK ubiquitination. Although structures of native and pTyr371-Cbl are available, they do not reveal how Tyr371 mutations affect Cbl’s conformation. Here, we investigate how Tyr371 mutations affect Cbl’s conformation in solution and how this relates to Cbl’s ability to potentiate transformation in cells. Results: To explore how Tyr371 mutations affect Cbl’s properties, we used surface plasmon resonance to measure Cbl mutant binding affinities for E2 conjugated with ubiquitin (E2–Ub), small angle X-ray scattering studies to investigate Cbl mutant conformation in solution and focus formation assays to assay Cbl mutant transformation potential in cells. Cbl Tyr371 mutants enhance E2–Ub binding and cause Cbl to adopt extended conformations in solution. LHR flexibility, RING domain accessibility and transformation potential are associated with the extent of LHR-substrate-binding domain perturbation affected by the chemical nature of the mutation. More disruptive mutants like Cbl Y371D or Y371S are more extended and the RING domain is more accessible, whereas Cbl Y371F mimics native Cbl in solution. Correspondingly, the only Tyr371 mutants that potentiate transformation in cells are those that perturb the LHR-substrate-binding domain interaction. Conclusions: c-Cbl’s LHR mutations are only oncogenic when they disrupt the native state and fail to ubiquitinate PTKs. These findings provide new insights into how LHR mutations deregulate c-Cbl

Utilising inorganic nanocarriers for gene delivery

The delivery of genetic materials into cells to elicit cellular responses has been extensively studied by biomaterials scientists globally. Many materials such as lipids, peptides, viruses, synthetically modified cationic polymers and certain inorganic nanomaterials could be used to complex the negatively charged plasmids and deliver the formed package into cells. The recent literature on the delivery of genetic materials utilising inorganic nanoparticles is carefully examined in this review. We have picked out the most relevant references and concisely summarised the findings with illustrated examples. We further propose alternative approaches and suggest future pathways towards the practical use of multifunctional nanocarriers

The two electron molecular bond revisited: from Bohr orbits to two-center orbitals

In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic approach to the two-electron problem, we summarize recent advances in constructing analytical models for describing the two-electron bond. The emphasis here is not maximally attainable numerical accuracy, but beyond textbook accuracy as informed by physical insights. We demonstrate how the interplay of the cusp condition, the asymptotic condition, the electron-correlation, configuration interaction, and the exact one electron two-center orbitals, can produce energy results approaching chemical accuracy. Reviews of more traditional calculational approaches, such as Hartree-Fock, are also given. The inclusion of electron correlation via Hylleraas type functions is well known to be important, but difficult to implement for more than two electrons. The use of the D-scaled Bohr model offers the tantalizing possibility of obtaining electron correlation energy in a non-traditional way.Comment: 99 pages, 29 figures, review article, to appear in Advances in Atomic, Molecular and Optical Physic