Pulmonary asymptomatic recurrent cavitary sarcoidosis: A case report.

Cavitary sarcoidosis is a rare form and represents non-caseating granulomatous diseases of the lungs exhibiting a narrow range of differential diagnoses. The peculiarity of this case lies in the difficulty of distinguishing atypical manifestations of pulmonary sarcoidosis, such as cystic lesions, from cavernous tuberculosis. Both possess similar clinical and radiological features.

A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.

FFLUX is a multipolar machine-learned force field that uses Gaussian process regression models trained on data from quantum chemical topology calculations. It offers an efficient way of predicting both lattice and free energies of polymorphs, allowing their stability to be assessed at finite temperatures. Here the Ih, II and XV phases of ice are studied, building on previous work on formamide crystals and liquid water.

Molecular dynamics and machine learning stratify motion-dependent activity profiles of S-layer destabilizing nanobodies.

Nanobody (Nb)-induced disassembly of surface array protein (Sap) S-layers, a two-dimensional paracrystalline protein lattice from , has been presented as a therapeutic intervention for lethal anthrax infections. However, only a subset of existing Nbs with affinity to Sap exhibit depolymerization activity, suggesting that affinity and epitope recognition are not enough to explain inhibitory activity. In this study, we performed all-atom molecular dynamics simulations of each Nb bound to the Sap binding site and trained a collection of machine learning classifiers to predict whether each Nb induces depolymerization.

Architecture of the Sap S-layer of revealed by integrative structural biology.

is a spore-forming gram-positive bacterium responsible for anthrax, an infectious disease with a high mortality rate and a target of concern due to bioterrorism and long-term site contamination. The entire surface of vegetative cells in exponential or stationary growth phase is covered in proteinaceous arrays called S-layers, composed of Sap or EA1 protein, respectively. The Sap S-layer represents an important virulence factor and cell envelope support structure whose paracrystalline nature is essential for its function.