Structural Analysis of alpha-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties

The abundance of alpha-fetoprotein (AFP), a natural protein produced by the fetal yolk sac during pregnancy, correlates with lower incidence of estrogen receptor positive (ER+) breast cancer. The pharmacophore region of AFP has been narrowed down to a four amino acid (AA) region in the third domain of the 591 AA peptide. Our computational study focuses on a 4-mer segment consisting of the amino acids threonine-proline-valine-asparagine (TPVN). We have run replica exchange molecular dynamics (REMD) simulations and used 120 configurational snapshots from the total trajectory as starting configurations for quantum chemical calculations. We optimized structures using semiempirical (PM3, PM6, PM6-D2, PM6-H2, PM6-DH+, PM6-DH2) and density functional methods (TPSS, PBE0, M06-2X). By comparing the accuracy of these methods against RI-MP2 benchmarks, we devised a protocol for calculating the lowest energy conformers of these peptides accurately and efficiently. This protocol screens out high-energy conformers using lower levels of theory and outlines a general method for predicting small peptide structures.

Psychological Sense of Community: A New Construct for the Field of Management

This article introduces a new construct to the field of management called Psychological Sense of Community (PSOC). This is important because management scholars are calling for the creation of communities in organizations in an environment that lacks appropriate construct development. The aims of this article are threefold: (a) develop a working definition of PSOC via a review of the extant literature on PSOC from other disciplines with the goal of translating it into the domain of management, (b) synthesize findings from parallel literatures on the outcomes of PSOC with an eye toward exploring the relevance of such outcomes in management contexts, and (c) assess the value of PSOC as it relates to its uniqueness in relation to other prominent management constructs and its scope of applicability in a variety of management inquiry areas.