Animals and Fungi are Each Other's Closest Relatives: Congruent Evidence from Multiple Proteins

Phylogenetic relationships among plants, animals, and fungi were examined by using sequences from 25 proteins. Four insertions/deletions were found that are shared by two of the three taxonomic groups in question, and all four are uniquely shared by animals and fungi relative to plants, protists, and bacteria. These include a 12-amino acid insertion in translation elongation factor la and three small gaps in enolase. Maximum-parsimony trees were constructed from published data for four of the most broadly sequenced of the 25 proteins, actin, a-tubulin, ,ß-tubulin, and elongation factor la, with the latter supplemented by three new outgroup sequences. All four proteins place animals and fungi together as a monophyletic group to the exclusion of plants and a broad diversity of protists. In all cases, bootstrap analyses show no support for either an animal-plant or hfngal-plant dade. This congruence among multiple lines of evidence strongly suggests, in contrast to traditional and current classification, that animals and fungi are sister groups while plants constitute an independent evolutionary lineage

Origin and evolution of the slime molds (Mycetozoa)

The Mycetozoa include the cellular (dictyostelid), acellular (myxogastrid), and protostelid slime molds. However, available molecular data are in disagreement on both the monophyly and phylogenetic position of the group. Ribosomal RNA trees show the myxogastrid and dictyostelid slime molds as unrelated early branching lineages, but actin and ß-tubulin trees place them together as a single coherent (monophyletic) group, closely related to the animal–fungal clade. We have sequenced the elongation factor-1a genes from one member of each division of the Mycetozoa, including Dictyostelium discoideum, for which cDNA sequences were previously available. Phylogenetic analyses of these sequences strongly support a monophyletic Mycetozoa, with the myxogastrid and dictyostelid slime molds most closely related to each other. All phylogenetic methods used also place this coherent Mycetozoan assemblage as emerging among the multicellular eukaryotes, tentatively supported as more closely related to animals + fungi than are green plants. With our data there are now three proteins that consistently support a monophyletic Mycetozoa and at least four that place these taxa within the ‘‘crown’’ of the eukaryote tree. We suggest that ribosomal RNA data should be more closely examined with regard to these questions, and we emphasize the importance of developing multiple sequence data sets

First-principles molecular structure search with a genetic algorithm

The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that employs a genetic algorithm for sampling the low-energy segment of the conformation space of molecules. The algorithm is designed to work with first-principles methods, facilitated by the incorporation of local optimization and blacklisting conformers to prevent repeated evaluations of very similar solutions. The aim of the search is not only to find the global minimum, but to predict all conformers within an energy window above the global minimum. The performance of the search strategy is: (i) evaluated for a reference data set extracted from a database with amino acid dipeptide conformers obtained by an extensive combined force field and first-principles search and (ii) compared to the performance of a systematic search and a random conformer generator for the example of a drug-like ligand with 43 atoms, 8 rotatable bonds and 1 cis/trans bond

Physical optics for oven-plate scattering prediction

An oven assembly design is described, which will be used to determine the effects of temperature on the electrical properties of materials which are used as coatings for metal plates. Experimentally, these plates will be heated to a very high temperature in the oven assembly, and measured using a microwave reflectance measurement system developed for the NASA Lewis Research Center, Near-Field Facility. One unknown in this measurement is the effect that the oven assembly will have on the reflectance properties of the plate. Since the oven will be much larger than the plate, the effect could potentially be significant as the size of the plate becomes smaller. Therefore, it is necessary to predict the effect of the oven on the measurement of the plate. A method for predicting the oven effect is described, and the theoretical oven effect is compared to experimental results of the oven material. The computer code which is used to predict the oven effect is also described

Relative energetics of acetyl-histidine protomers with and without Zn²⁺ and a benchmark of energy methods

We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed individually for either one of five possible protonation states. Comparing the most stable structures between tautomeric forms of negatively charged AcH shows a clear preference for conformers with the neutral imidazole ring protonated at the N-epsilon-2 atom. When adding a zinc cation to the system, the situation is reversed and N-delta-1-protonated structures are energetically more favorable. Obtained minima structures then served as basis for a benchmark study to examine the goodness of commonly applied levels of theory, i.e. force fields, semi-empirical methods, density-functional approximations (DFA), and wavefunction-based methods with respect to high-level coupled-cluster calculations, i.e. the DLPNO-CCSD(T) method. All tested force fields and semi-empirical methods show a poor performance in reproducing the energy hierarchies of conformers, in particular of systems involving the zinc cation. Meta-GGA, hybrid, double hybrid DFAs, and the MP2 method are able to describe the energetics of the reference method within chemical accuracy, i.e. with a mean absolute error of less than 1kcal/mol. Best performance is found for the double hybrid DFA B3LYP+XYG3 with a mean absolute error of 0.7 kcal/mol and a maximum error of 1.8 kcal/mol. While MP2 performs similarly as B3LYP+XYG3, computational costs, i.e. timings, are increased by a factor of 4 in comparison due to the large basis sets required for accurate results