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Diffusion-enhanced hydride synthesis enables the modern solidstate chemist to achieve their Hephaestian aspirations through design of experiments methods and the mechanistic knowledge gleaned fromin situpowder X-ray diffraction data. 

Computational simulation of biomolecules can provide important insights into protein design, protein-ligand binding interactions, and ab initio biomolecular folding, among other applications. Accurate treatment of the solvent environment is essential in such applications, but the use of explicit solvents can add considerable cost. Implicit treatment of solvent effects using a dielectric continuum model is an attractive alternative to explicit solvation since it is able to describe solvation effects without the inclusion of solvent degrees of freedom. Previously, we described the development and parameterization of implicit solvent models for small molecules. Here, we extend the parameterization of the generalized Kirkwood (GK) implicit solvent model for use with biomolecules described by the AMOEBA force field via the addition of corrections to the calculation of effective radii that account for interstitial spaces that arise within biomolecules. These include element-specific pairwise descreening scale factors, a short-range neck contribution to describe the solvent-excluded space between pairs of nearby atoms, and finally tanh-based rescaling of the overall descreening integral. We then apply the AMOEBA/GK implicit solvent to a set of ten proteins and achieve an average coordinate root mean square deviation for the experimental structures of 2.0 Å across 500 ns simulations. Overall, the continued development of implicit solvent models will help facilitate the simulation of biomolecules on mechanistically relevant timescales. 

Deformation is a ubiquitous process that occurs to rocks during impact cratering; thus, quantifying the deformation of those rocks can provide first-order constraints on the process of impact cratering. Until now, specific quantification of the conditions of stress and strain within models of impact cratering has not been compared to structural observations. This paper describes a methodology to analyze stress and strain within numerical impact models. This method is then used to predict deformation and its cause during peak-ring formation: a complex process that is not fully understood, requiring remarkable transient weakening and causing a significant redistribution of crustal rocks. The presented results are timely due to the recent Joint International Ocean Discovery Program and International Continental Scientific Drilling Program drilling of the peak ring within the Chicxulub crater, permitting direct comparison between the deformation history within numerical models and the structural history of rocks from a peak ring. The modeled results are remarkably consistent with observed deformation within the Chicxulub peak ring, constraining the following: (1) the orientation of rocks relative to their preimpact orientation; (2) total strain, strain rates, and the type of shear during each stage of cratering; and (3) the orientation and magnitude of principal stresses during each stage of cratering. The methodology and analysis used to generate these predictions is general and, therefore, allows numerical impact models to be constrained by structural observations of impact craters and for those models to produce quantitative predictions.