PhAI: A deep-learning approach to solve the crystallographic phase problem.

X-ray crystallography provides a distinctive view on the three-dimensional structure of crystals. To reconstruct the electron density map, the complex structure factors [Formula: see text] of a sufficiently large number of diffracted reflections must be known. In a conventional experiment, only the amplitudes [Formula: see text] are obtained, and the phases ϕ are lost.

Unveiling polyamorphism and polyamorphic interconversions in pharmaceuticals: the peculiar case of hydrochlorothiazide.

Polyamorphism has been a controversial and highly debated solid-state phenomenon in both material and pharmaceutical communities. Although some evidence of this fascinating phenomenon has been reported for several inorganic systems, and more recently also for a few organic compounds, the occurrence of polyamorphism is poorly understood and the molecular-level organization of polyamorphic forms is still unknown. Here we have investigated the occurrence of polyamorphism and polyamorphic interconversions in hydrochlorothiazide (HCT), using both experimental and computational methods.

Effect of pH on the Surface Layer of Molecular Crystals at the Solid-Liquid Interface.

Dissolution of solid matter into aqueous solution is one of the most challenging physicochemical aspects related to drug development. While influenced by several parameters, the effect of pH remains the most important one to be fully understood. The dissolution process is essentially controlled by activity at the surface of the molecular crystals, which is difficult to characterize experimentally.

Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations.

Molecular dynamics (MD) simulations have evolved to an increasingly reliable and accessible technique and are today implemented in many areas of biomedical sciences. We present a generally applicable method to study dehydration of hydrates based on MD simulations and apply this approach to the dehydration of ampicillin trihydrate. The crystallographic unit cell of the trihydrate is used to construct the simulation cell containing 216 ampicillin and 648 water molecules.

ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.

We present ProCS15: a program that computes the isotropic chemical shielding values of backbone and Cβ atoms given a protein structure in less than a second. ProCS15 is based on around 2.35 million OPBE/6-31G(d,p)//PM6 calculations on tripeptides and small structural models of hydrogen-bonding.

Endoscopic surgery of inverted papillomas under image guidance--a prospective study of 42 consecutive cases at a Danish university clinic.

Background: To evaluate the feasibility of endoscopic surgery with image guidance in the treatment of inverted papillomas.

Study Design And Setting: This prospective cohort study comprised 42 consecutive patients with biopsy-confirmed inverted papillomas that were diagnosed between 1998 and 2003. All patients were treated by the first author (C.

Sinus barotrauma--late diagnosis and treatment with computer-aided endoscopic surgery.

Sinus barotrauma is usually easy to diagnose, and treatment achieves good results. We present two severe cases where delayed diagnosis caused significant morbidity. The signs and symptoms were atypical and neither the patients themselves, nor the initial examiners recognized that the onset of symptoms coincided with descent in a commercial airliner.