Conformational Free-Energy Landscapes for a Peptide in Saline Environments

AbstractThe conformations that proteins adopt in solution are a function of both their primary structure and surrounding aqueous environment. Recent experimental and computational work on small peptides, e.g., polyK, polyE, and polyR, have highlighted an interesting and unusual behavior in the presence of aqueous ions such as ClO4−, Na+, and K+. Notwithstanding the aforementioned studies, as of this writing, the nature of the driving force induced by the presence of ions and its role on the conformational stability of peptides remains only partially understood. Molecular-dynamics simulations have been performed on the heptapeptide AEAAAEA in NaCl and KCl solutions at concentrations of 0.5, 1.0, and 2.0 M. Metadynamics in conjunction with a three-dimensional model reaction coordinate was used to sample the conformational space of the peptide. All simulations were run for 2 μs. Free-energy landscapes were computed over the model reaction coordinate for the peptide in each saline assay as well as in the absence of ions. Circular dichroism spectra were also calculated from each trajectory. In the presence of Na+ and K+ ions, no increase in helicity is observed with respect to the conformation in pure water

CP violation and CKM phases from angular distributions for BsB_s decays into admixtures of CP eigenstates

We investigate the time-evolutions of angular distributions for $B_s$ decays into final states that are admixtures of CP-even and CP-odd configurations. A sizable lifetime difference between the $B_s$ mass eigenstates allows a probe of CP violation in time-dependent untagged angular distributions. Interference effects between different final state configurations of $B_s\to D^{*+}_s D^{*-}_s$, $J/\psi \phi$ determine the Wolfenstein parameter $\eta$ from untagged data samples, or -- if one uses $|V_{ub}|/|V_{cb}|$ as an additional input -- the notoriously difficult to measure CKM angle $\gamma$. Another determination of $\gamma$ is possible by using isospin symmetry of strong interactions to relate untagged data samples of $B_s\to K^{\ast+} K^{\ast-}$ and $B_s\to K^{\ast0} \overline{K^{\ast0}}$. We note that the untagged angular distribution for $B_s\to\rho^0 \phi$ provides interesting information about electroweak penguins.Comment: 19 pages, LaTeX, no figure

Monitoring international migration flows in Europe. Towards a statistical data base combining data from different sources

The paper reviews techniques developed in demography, geography and statistics that are useful for bridging the gap between available data on international migration flows and the information required for policy making and research. The basic idea of the paper is as follows: to establish a coherent and consistent data base that contains sufficiently detailed, up-to-date and accurate information, data from several sources should be combined. That raises issues of definition and measurement, and of how to combine data from different origins properly. The issues may be tackled more easily if the statistics that are being compiled are viewed as different outcomes or manifestations of underlying stochastic processes governing migration. The link between the processes and their outcomes is described by models, the parameters of which must be estimated from the available data. That may be done within the context of socio-demographic accounting. The paper discusses the experience of the U.S. Bureau of the Census in combining migration data from several sources. It also summarizes the many efforts in Europe to establish a coherent and consistent data base on international migration. The paper was written at IIASA. It is part of the Migration Estimation Study, which is a collaborative IIASA-University of Groningen project, funded by the Netherlands Organization for Scientific Research (NWO). The project aims at developing techniques to obtain improved estimates of international migration flows by country of origin and country of destination

The role of citizen science in addressing grand challenges in food and agriculture research

The power of citizen science to contribute to both science and society is gaining increased recognition, particularly in physics and biology. Although there is a long history of public engagement in agriculture and food science, the term ‘citizen science’ has rarely been applied to these efforts. Similarly, in the emerging field of citizen science, most new citizen science projects do not focus on food or agriculture. Here, we convened thought leaders from a broad range of fields related to citizen science, agriculture, and food science to highlight key opportunities for bridging these overlapping yet disconnected communities/fields and identify ways to leverage their respective strengths. Specifically, we show that (i) citizen science projects are addressing many grand challenges facing our food systems, as outlined by the United States National Institute of Food and Agriculture, as well as broader Sustainable Development Goals set by the United Nations Development Programme, (ii) there exist emerging opportunities and unique challenges for citizen science in agriculture/food research, and (iii) the greatest opportunities for the development of citizen science projects in agriculture and food science will be gained by using the existing infrastructure and tools of Extension programmes and through the engagement of urban communities. Further, we argue there is no better time to foster greater collaboration between these fields given the trend of shrinking Extension programmes, the increasing need to apply innovative solutions to address rising demands on agricultural systems, and the exponential growth of the field of citizen science.This working group was partially funded from the NCSU Plant Sciences Initiative, College of Agriculture and Life Sciences ‘Big Ideas’ grant, National Science Foundation grant to R.R.D. (NSF no. 1319293), and a United States Department of Food and Agriculture-National Institute of Food and Agriculture grant to S.F.R., USDA-NIFA Post Doctoral Fellowships grant no. 2017-67012-26999.http://rspb.royalsocietypublishing.orghj2018Forestry and Agricultural Biotechnology Institute (FABI