Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning.

Metalloproteins require metal ions as cofactors to catalyze specific reactions with remarkable efficiency and specificity. In various electron transfer reactions, metals in the active sites change their oxidation states to facilitate the biochemical reactions. Cryogenic electron microscopy, X-ray, and X-ray free electron laser (XFEL) crystallography are used to image metalloproteins to understand the reaction mechanisms. However, radiation damage in cryoEM and X-ray crystallography, and the challenge of generating homogeneous crystals and keeping the appropriate experimental conditions for all the crystals in XFEL crystallography, may alter the oxidation states. Here, we build machine learning models trained on a large data set from the Cambridge Crystallographic Data Center to evaluate the metal oxidation states. The models yield high accuracy scores (from 82% to 94%) for all metals in the small molecules. Then, they were used to predict the oxidation states of more than 30 000 metal clusters in metalloproteins with Fe, Mn, Co, and Cu in their active sites. We found that most of the metals exist in the lower oxidation states (Fe2+ 77%, Mn2+ 85%, Co2+ 65%, and Cu+ 64%), and these populations correlate with the standard reduction potentials of the metal ions. Furthermore, we found no clear correlation between these populations and the resolution of the structures, which suggests no significant dependence of these predictions on the resolution. Our models represent a valuable tool for evaluating the oxidation states of the metals in metalloproteins imaged with different techniques. The data files and the machine learning code are available in a public GitHub repository: https://github.com/mamin03/OxitationStatesMetalloprotein.git.

Polish Medical Society of Radiology and Polish Society of Rheumatology Recommendations for Magnetic Resonance Imaging of Musculoskeletal Disorders in Rheumatology.

This document presents the recommendations of the Polish Medical Society of Radiology (PLTR) and the Polish Society of Polish Society of Rheumatology (PTR) regarding the standards of collaboration between radiologists and rheumatologists so as to optimize the diagnostics and treatment of patients with rheumatic diseases of the musculoskeletal system, including rheumatoid arthritis and spondyloarthropathies.

[Ultrasound examination of median nerve in carpal tunnel syndrome]. / Ultrasonograficzna ocena nerwu posrodkowego w zespole kanalu nadgarstka.

Carpal tunnel syndrome (CTS) is the most frequent compressive neuropathy, which give us characteristic features in ultrasound exam using high frequency probe. This article presents ultrasound features in patients with CTS and after surgical release of median nerve at the wrist level.

[The most common pitfalls in magnetic resonance imaging of wrist]. / Najczesciej wystepujace pulapki diagnostyczne w obrazowaniu rezonansu magnetycznego nadgarstka.

Aim of this study is to present the most common diagnostic pitfalls in the diagnostics of wrist MRI. Wrist MRI was performer in 30 healthy individuals, with no history of wrist inflammation or wrist trauma. Particular attention was returned to intraosseous blood vessels and ligaments. If they were bigger than 2mm it was called "pseudo-erosion". In 13% of examined wrist we noted "pseudo-erosion". Intraosseous blood vessel canals were visible in all individuals, most commonly in capitate and lunate bones. Evaluation of MR images of wrist requires thorough training in interpretation of MR images. It is necessary to correlate the MRI findings with laboratory examinations and a clinical interview for minimizing the risk of misinterpretation.

[Walery Jaworski--the founder of the Cracovian school of radiology]. / Walery Jaworski--twórca krakowskiej szkoly radiologii.

Diagnostic imaging is one of the most evolving branch of medicine. Its development was started by X-ray invention (W. K. Roengen in 1895). Among Polish and worldwide pioneers of radiology there was prof. Walery Jaworski, who is known mainly as a "father" of Polish gastrology and a discoverer of Helicobacter pylori. The aim of this article is to remind Professor's merits to Polish and worldwide radiology.

[Standardisation of the MRI and US images evaluation in the diagnostics of rheumatoid arthritis within the wrist and metacarpophalangeal joints]. / Standaryzacja badan rezonansu magnetycznego oraz ultrasonografii stawów nadgarstka oraz stawów sródreczno-paliczkowych w diagnostyce reumatoidalnego zapalenia stawów.

In Rheumatoid arthritis (RA) it is very important to recognize pathologic condition and to start proper treatment as early as possible to lessen its consequences. Currently, magnetic resonance imaging and ultrasonography are the best imaging modalities because they depict early stages of this disease and allows to control response to treatment. MRI depicts also bone oedema, which is a strong predictor of further progression. The process of standardization is needed in assessing both MR and US pictures. Standardization allows to compared both examinations of the same patient in different time and examinations of different patients. An aim of this article is to present: MR protocols of hand and wrist MR examinations for rheumatologic demand and standards of results, according to worldwide OMERAC RAMRIS 2002 and supplemented by tenosynovitis system; proposals for US examination of hands in rheumatoid patients.

Efficacy of high frequency ultrasound in postoperative evaluation of carpal tunnel syndrome treatment.

UNLABELLED: Carpal tunnel syndrome (CTS) is the most common entrapment neuropathy and a frequent cause of sick leave because of work-related hand overload. The main treatment is operation. AIM: The aim of the study is to assess the usefulness of high frequency ultrasound in the postoperative evaluation of CTS treatment efficacy. MATERIAL AND METHODS: Sixty-two patients (50 women and 12 men aged 28-70, mean age 55.2) underwent surgical treatment of CTS. Ultrasound examinations of the wrist in all carpal tunnel sufferers were performed 3 months after the procedure with the use of a high frequency broadband linear array transducer (6-18 MHz, using 18 MHz band) of MyLab 70/Esaote. On the basis of the collected data, the author has performed multiple analyses to confirm the usefulness of ultrasound imaging for postoperative evaluation of CTS treatment efficacy. RESULTS: Among all 62 patients, 3 months after surgical median nerve decompression: in 40 patients, CTS symptoms subsided completely, and sonographic evaluation did not show median nerve entrapment signs; in 9 patients, CTS symptoms persisted or exacerbated, and ultrasound proved nerve compression revealing preserved flexor retinaculum fibers; in 13 patients, scar tissue symptoms occurred, and in 5 of them CTS did not subside completely (although ultrasound showed no signs of compression). CONCLUSIONS: Ultrasound imaging with the use of a high frequency transducer is a valuable diagnostic tool for postoperative assessment of CTS treatment efficacy.

High-frequency ultrasound in carpal tunnel syndrome: assessment of patient eligibility for surgical treatment.

UNLABELLED: Carpal tunnel syndrome (CTS) is the most common entrapment neuropathy and a frequent cause of sick leaves because of work-related hand overload. That is why an early diagnosis and adequate treatment (conservative or surgical) are essential for optimal patient management. AIM: The aim of the study is to assess the usefulness of high-frequency ultrasound in CTS for the assessment of patient eligibility for surgical treatment. MATERIAL AND METHODS: The study involved 62 patients (50 women and 12 men, aged 28-70, mean age 55.2) with scheduled surgeries of CTS on the basis of clinical symptoms, physical examination performed by a neurosurgeon and a positive result of EMG testing. The ultrasound examinations of the wrist were performed in all these patients. On the basis of the collected data, the author has performed multiple analyses to confirm the usefulness of ultrasound imaging in assessing patient eligibility for surgical treatment of CTS. RESULTS: US examinations showed evidence of median nerve compression at the level of the carpal tunnel in all of the examined patients. This was further confirmed during surgical procedures. The mean value of the cross-sectional area at the proximal part of the pisiform bone was 17.45 mm(2) (min. 12 mm(2), max. 31 mm(2)). Nerve hypoechogenicity proximal to the nerve compression site was visible in all 62 patients (100%). Increased nerve vascularity on the transverse section was present in 50 patients (80.65%). CONCLUSIONS: Ultrasonography with the use of high-frequency transducers is a valuable diagnostic tool both for assessing patient eligibility for surgical treatment of CTS, and in postoperative assessment of the treatment efficacy.