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Description: Päschke et al. (J Fluid Mech, 2012) studied the nonlinear dynamics of strongly tilted vortices subject to asymmetric diabatic heating by asymptotic methods. They found, inter alia, that an azimuthal Fourier mode 1 heating pattern can intensify or attenuate such a vortex depending on the relative orientation of the tilt and the heating asymmetries. The theory originally addressed the gradient wind regime which, asymptotically speaking, corresponds to vortex Rossby numbers of order unity in the limit. Formally, this restricts the applicability of the theory to rather weak vortices. It is shown below that said theory is, in contrast, uniformly valid for vanishing Coriolis parameter and thus applicable to vortices up to low hurricane strengths. An extended discussion of the asymptotics as regards their physical interpretation and their implications for the overall vortex dynamics is also provided in this context. The paper’s second contribution is a series of three-dimensional numerical simulations examining the effect of different orientations of dipolar diabatic heating on idealized tropical cyclones. Comparisons with numerical solutions of the asymptotic equations yield evidence that supports the original theoretical predictions of Päschke et al. In addition, the influence of asymmetric diabatic heating on the time evolution of the vortex centerline is further analyzed, and a steering mechanism that depends on the orientation of the heating dipole is revealed. Finally, the steering mechanism is traced back to the correlation of dipolar perturbations of potential temperature, induced by the vortex tilt, and vertical velocity, for which diabatic heating not necessarily needs to be responsible, but which may have other origins.

Description: Mussel glue‐proteins undergo structural transitions at material interfaces to optimize adhesive surface contacts. Those intriguing structure responses are mimicked by a mussel‐glue mimetic peptide (HSY*SGWSPY*RSG (Y* = l‐Dopa)) that was previously selected by phage‐display to adhere to Al2O3 after enzymatic activation. Molecular level insights into the full‐length adhesion domain at Al2O3 surfaces are provided by a divergent‐convergent analysis, combining nuclear Overhauser enhancement based 2D NOESY and saturation transfer difference NMR analysis of submotifs along with molecular dynamics simulations of the full‐length peptide. The peptide is divided into two submotifs, each containing one Dopa “anchor” (Motif‐1 and 2). The analysis proves Motif‐1 to constitute a dynamic Al2O3 binder and adopting an “M”‐structure with multiple surface contacts. Motif‐2 binds stronger by two surface contacts, forming a compact “C”‐structure. Taking these datasets as constraints enables to predict the structure and propose a binding process model of the full‐length peptide adhering to Al2O3.

Description: Molecular simulations are often used to analyse the stability of protein–ligand complexes. The stability can be characterised by exit rates or using the exit time approach, i.e. by computing the expected holding time of the complex before its dissociation. However determining exit rates by straightforward molecular dynamics methods can be challenging for stochastic processes in which the exit event occurs very rarely. Finding a low variance procedure for collecting rare event statistics is still an open problem. In this work we discuss a novel method for computing exit rates which uses results of Robust Perron Cluster Analysis (PCCA+). This clustering method gives the possibility to define a fuzzy set by a membership function, which provides additional information of the kind ‘the process is being about to leave the set’. Thus, the derived approach is not based on the exit event occurrence and, therefore, is also applicable in case of rare events. The novel method can be used to analyse the temperature effect of protein–ligand systems through the differences in exit rates, and, thus, open up new drug design strategies and therapeutic applications.