We describe an upper bound for the approximation error made by modeling molecular dynamics with a MSM and we show that this error can be made arbitrarily small with surprisingly little effort. In contrast to previous practice, it becomes clear
that the best MSM is not obtained by the most metastable discretization, but the MSM can be much improved if non-metastable states are introduced BYL719 price near the transition states. Moreover, we show that it is not necessary to resolve all slow processes by the state space partitioning, but individual dynamical processes of interest can be resolved separately. We also present an efficient estimator for reversible transition matrices and a robust test to validate that a MSM reproduces the kinetics of the molecular dynamics data. (C) 2011 American Institute of Physics. [doi:10.1063/1.3565032]“
“The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative Selleckchem PFTα importance of singly-and doubly-excited contributions
as well as the effect of scaling the same-and opposite-spin components is investigated in detail comparing OEP results with Kohn-Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite-spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the
correlation BB-94 mouse energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort. (C) 2014 AIP Publishing LLC.”
“Introduction: Workplace violence has been recognized as a violent crime that requires targeted responses from employers, law enforcement, and the community. According to data from the Bureau of Labor Statistics, the most common source of nonfatal injuries and illnesses requiring days away from work in the health care and social assistance industry was assault on the health care worker. What is not well understood are the precursors and sequelae of violence perpetrated against emergency nurses and other health care workers by patients and visitors. The purpose of this study was to better understand the experience of emergency nurses who have been physically or verbally assaulted while providing patient care in US emergency departments. Methods: The study was conducted using a qualitative descriptive exploratory design.