Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12 kms (longitudinal stress>130 GPa), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.     

Entropic attraction condenses like-charged interfaces composed of self-assembled molecules

Like-charged solid interfaces repel and separate from one another as much as possible. Charged interfaces composed of self-assembled charged-molecules such as lipids or proteins are ubiquitous. The present study shows that although charged lipid-membranes are sufficiently rigid, in order to swell as much as possible, they deviate markedly from the behavior of typical like-charged solids when diluted below a critical concentration (ca. 15 wt %). Unexpectedly, they swell into lamellar structures with spacing that is up to four times shorter than the layers should assume (if filling the entire available space). This process is reversible with respect to changing the lipid concentration. Additionally, the research shows that, although the repulsion between charged interfaces increases with temperature, like-charged membranes, remarkably, condense with increasing temperature. This effect is also shown to be reversible. Our findings hold for a wide range of conditions including varying membrane charge density, bending rigidity, salt concentration, and conditions of typical living systems. We attribute the limited swelling and condensation of the net repulsive interfaces to their self-assembled character. Unlike solids, membranes can rearrange to gain an effective entropic attraction, which increases with temperature and compensates for the work required for condensing the bilayers. Our findings provide new insight into the thermodynamics and self-organization of like-charged interfaces composed of self-assembled molecules such as charged biomaterials and supramolecular assemblies that are widely found in synthetic and natural constructs.     

Covalent flexible peptide docking in Rosetta

Electrophilic peptides that form an irreversible covalent bond with their target have great potential for binding targets that have been previously considered undruggable. However, the discovery of such peptides remains a challenge. Here, we present Rosetta CovPepDock, a computational pipeline for peptide docking that incorporates covalent binding between the peptide and a receptor cysteine. We applied CovPepDock retrospectively to a dataset of 115 disulfide-bound peptides and a dataset of 54 electrophilic peptides. It produced a top-five scoring, near-native model, in 89% and 100% of the cases when docking from the native conformation, and 20% and 90% when docking from an extended peptide conformation, respectively. In addition, we developed a protocol for designing electrophilic peptide binders based on known non-covalent binders or protein–protein interfaces. We identified 7154 peptide candidates in the PDB for application of this protocol. As a proof-of-concept we validated the protocol on the non-covalent complex of 14-3-3σ and YAP1 phosphopeptide. The protocol identified seven highly potent and selective irreversible peptide binders. The predicted binding mode of one of the peptides was validated using X-ray crystallography. This case-study demonstrates the utility and impact of CovPepDock. It suggests that many new electrophilic peptide binders can be rapidly discovered, with significant potential as therapeutic molecules and chemical probes.

We developed Rosetta CovPepDock, a computational pipeline for covalent peptide docking. We showed it is highly accurate in retrospective benchmarks, and applied it prospectively to design potent and selective covalent binders of 14-3-3σ.     

Box modeling of the Eastern Mediterranean sea

In ∼1990 a new source of deep water formation in the Eastern Mediterranean was found in the southern part of the Aegean sea. Till then, the only source of deep water formation in the Eastern Mediterranean was in the Adriatic sea; the rate of the deep water formation of the new Aegean source is 1 Sv, three times larger than the Adriatic source. We develop a simple three-box model to study the stability of the thermohaline circulation of the Eastern Mediterranean sea. The three boxes represent the Adriatic sea, Aegean sea, and the Ionian seas. The boxes exchange heat and salinity and may be described by a set of nonlinear differential equations. We analyze these equations and find that the system may have one, two, or four stable flux states. We conjecture that the change in the deep water formation in the Eastern Mediterranean sea is attributed to a switch between the different states on the thermohaline circulation; this switch may result from decreased temperature and/or increased salinity over the Aegean sea.     

Observation of anomalous diffusion and fractional self-similarity in one dimension

We experimentally study anomalous diffusion of ultracold atoms in a one dimensional polarization optical lattice. The atomic spatial distribution is recorded at different times and its dynamics and shape are analyzed. We find that the width of the cloud exhibits a power-law time dependence with an exponent that depends on the lattice depth. Moreover, the distribution exhibits fractional self-similarity with the same characteristic exponent. The self-similar shape of the distribution is found to be well fitted by a Lévy distribution, but with a characteristic exponent that differs from the temporal one. Numerical simulations suggest that this is due to long trapping times in the lattice and correlations between the atom's velocity and flight duration.