Profiling the educational value of computer games

There are currently a number of suggestions for educators to include computer games in formal teaching and learning contexts. Educational value is based on claims that games promote the development of complex learning. Very little research, however, has explored what features should be present in a computer game to make it valuable or conducive to learning. We present a list of required features for an educational game to be of value, informed by two studies, which integrated theories of Learning Environments and Learning Styles. A user survey showed that some requirements were typical of games in a particular genre, while other features were present across all genres. The paper concludes with a proposed framework of games and features within and across genres to assist in the design and selection of games for a given educational scenari

SSAGES : Software Suite for Advanced General Ensemble Simulations

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public

Molecular Mechanism of Specific Recognition of Cubic Pt Nanocrystals by Peptides and of the Concentration-Dependent Formation from Seed Crystals

Metal nanocrystals enable new functionality in sensors, biomarkers, and catalysts while mechanisms of shape-control in synthesis remain incompletely understood. This study explains mechanisms of biomolecule recognition and ligand-directed growth of cubic platinum nanocrystals in atomic detail using molecular dynamics simulation (MD), synthesis, and characterization. Peptide T7 is shown to selectively recognize {100} bounded nanocubes through preferential adsorption near the edges as opposed to facet centers. Spatial preferences in peptide binding are related to differences in the binding of water molecules and conformational matching of polarizable atoms in the peptide to {100} epitaxial sites. Changes in peptide concentration also have profound impact on attraction versus repulsion on a given surface. As an example, the selective synthesis of cubes in the presence of peptide T7 demonstrates that only intermediate T7 concentration leads to high yield. High-resolution transmission electron microscopy (HRTEM) shows concentration-dependent changes in crystal shape, yield, and size. Large-scale MD simulations explain associated differences in facet coverage and in adsorption energies of T7 peptides on cuboctahedral seed crystals, supporting a growth mechanism of adatom deposition. A similar analysis using a different peptide S7 is presented as well. Emerging computational opportunities to predict ligand binding to metal nanocrystals and rationalize growth preferences are summarized

Nature of peptide wrapping onto metal nanoparticle catalysts and driving forces for size control

Colloidal metal nanocrystals find many applications in catalysis, energy conversion devices, and therapeutics. However, the nature of ligand interactions and implications on shape control have remained uncertain at the atomic scale. Large differences in peptide adsorption strength and facet specificity were found on flat palladium surfaces versus surfaces of nanoparticles of 2 to 3 nm size using accurate atomistic simulations with the Interface force field. Folding of longer peptides across many facets explains the formation of near-spherical particles with local surface disorder, in contrast to the possibility of nanostructures of higher symmetry with shorter ligands. The average particle size in TEM correlates inversely with the surface coverage with a given ligand and with the strength of ligand adsorption. The role of specific amino acids and sequence mutations on the nanoparticle size and facet composition is discussed, as well as the origin of local surface disorder that leads to large differences in catalytic reactivity

A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals

Controlling the morphology of nanocrystals (NCs) is of paramount importance for both fundamental studies and practical applications. The morphology of NCs is determined by the seed structure and the following facet growth. While means for directing facet formation in NC growth have been extensively studied, rational strategies for the production of NCs bearing structure defects in seeds have been much less explored. Here, we report mechanistic investigations of high density twin formation induced by specific peptides in platinum (Pt) NC growth, on the basis of which we derive principles that can serve as guidelines for the rational design of molecular surfactants to introduce high yield twinning in noble metal NC syntheses. Two synergistic factors are identified in producing twinned Pt NCs with the peptide: (1) the altered reduction kinetics and crystal growth pathway as a result of the complex formation between the histidine residue on the peptide and Pt ions, and (2) the preferential stabilization of {111} planes upon the formation of twinned seeds. We further apply the discovered principles to the design of small organic molecules bearing similar binding motifs as ligands/surfactants to create single and multiple twinned Pd and Rh NCs. Our studies demonstrate the rich information derived from biomimetic synthesis and the broad applicability of biomimetic principles to NC synthesis for diverse property tailoring