Driven to near-experimental accuracy by refinement via molecular dynamics simulations

Protein model refinement has been an essential part of successful protein structure prediction. Molecular dynamics simulation-based refinement methods have shown consistent improvement of protein models. There had been progress in the extent of refinement for a few years since the idea of ensemble averaging of sampled conformations emerged. There was little progress in CASP12 because conformational sampling was not sufficiently diverse due to harmonic restraints. During CASP13, a new refinement method was tested that achieved significant improvements over CASP12. The new method intended to address previous bottlenecks in the refinement problem by introducing new features. Flat-bottom harmonic restraints replaced harmonic restraints, sampling was performed iteratively, and a new scoring function and selection criteria were used. The new protocol expanded conformational sampling at reduced computational costs. In addition to overall improvements, some models were refined significantly to near-experimental accuracy.     

The Role of Sexual Selection and Conflict in Mediating Among-Population Variation in Mating Strategies and Sexually Dimorphic Traits in Sepsis punctum

The black scavenger fly Sepsis punctum exhibits striking among-population variation in the direction and magnitude of sexual size dimorphism, modification to the male forelimb and pre-copulatory behaviour. In some populations, male-biased sexual size dimorphism is observed; in other, less dimorphic, populations males court prior to mating. Such variation in reproductive traits is of interest to evolutionary biologists because it has the potential to limit gene flow among populations, contributing to speciation. Here, we investigate whether large male body size and modified forefemur are associated with higher male mating success within populations, whether these traits are associated with higher mating success among populations, and if these traits carry viability costs that could constrain their response to sexual selection. Flies from five distinct populations were reared at high or low food, generating high and low quality males. The expression of body size, forelimb morphology and courtship rate were each greater at high food, but high food males experienced higher mating success or reduced latency to first copulation in only one of the populations. Among populations, overall mating success increased with the degree of male-bias in overall body size and forelimb modification, suggesting that these traits have evolved as a means of increasing male mating rate. The increased mating success observed in large-male populations raises the question of why variation in magnitude of dimorphism persists among populations. One reason may be that costs of producing a large size constrain the evolution of ever-larger males. We found no evidence that juvenile mortality under food stress was greater for large-male populations, but development time was considerably longer and may represent an important constraint in an ephemeral and competitive growth environment.     

Testing the Effectiveness of 3D Film for Laboratory-Based Studies of Emotion

Research in psychology and affective neuroscience often relies on film as a standardized and reliable method for evoking emotion. However, clip validation is not undertaken regularly. This presents a challenge for research with adolescent and young adult samples who are exposed routinely to high-definition (HD) three-dimensional (3D) stimuli and may not respond to older, validated film clips. Studies with young people inform understanding of emotional development, dysregulated affect, and psychopathology, making it critical to assess whether technological advances improve the study of emotion. In the present study, we examine whether 3D film is more evocative than 2D using a tightly controlled within-subjects design. Participants (n  =  408) viewed clips during a concurrent psychophysiological assessment. Results indicate that both 2D and 3D technology are highly effective tools for emotion elicitation. However, 3D does not add incremental benefit over 2D, even when individual differences in anxiety, emotion dysregulation, and novelty seeking are considered.     

Automated analysis of behavior: A computer‐controlled system for drug screening and the investigation of learning

Efforts to understand cognition will be greatly facilitated by computerized systems that enable the automated analysis of animal behavior. A number of controversies in the invertebrate learning field have resulted from difficulties inherent in manual experiments. Driven by the necessity to overcome these problems during investigation of neural function in planarian flatworms and frog larvae, we designed and developed a prototype for an inexpensive, flexible system that enables automated control and analysis of behavior and learning. Applicable to a variety of small animals such as flatworms and zebrafish, this system allows automated analysis of innate behavior, as well as of learning and memory in a plethora of conditioning paradigms. We present here the schematics of a basic prototype, which overcomes experimenter effects and operator tedium, enabling a large number of animals to be analyzed with transparent on‐line access to primary data. A scaled‐up version of this technology represents an efficient methodology to screen pharmacological and genetic libraries for novel neuroactive reagents of basic and biomedical relevance. © 2006 Wiley Periodicals, Inc. J Neurobiol, 2006