Back-mapping augmented adaptive resolution simulation.

Concurrent multiscale techniques such as Adaptive Resolution Scheme (AdResS) can offer ample computational advantages over conventional atomistic (AT) molecular dynamics simulations. However, they typically rely on aphysical hybrid regions to maintain numerical stability when high-resolution degrees of freedom (DOFs) are randomly re-inserted at the resolution interface. We propose an Energy Minimized AT (DOF) Insertion (EMATI) method that uses an informed rather than random AT DOF insertion to tackle the root cause of the issue, i.e., overlapping AT potentials. EMATI enables us to directly couple AT and coarse-grained resolutions without any modifications of the interaction potentials. We exemplify AdResS-EMATI in a system of liquid butane and show that it yields improved structural and thermodynamic properties at the interface compared to competing AdResS approaches. Furthermore, our approach extends the applicability of the AdResS without a hybrid region to systems for which force capping is inadequate.

Genetic diversity and macrolide resistance of Mycoplasma pneumoniae isolates from two consecutive epidemics in Slovenia.

Two nationwide Mycoplasma pneumoniae epidemics occurred in Slovenia between 2006 and 2016. The aim of this study was to assess which M. pneumoniae genotypes were present in our area during the selected timeframe, whether the origin of the epidemics was monoclonal or polyclonal and whether the proportion between detected genotypes changed over time. We were also interested in the presence of macrolide resistance (MR) and whether it could be linked to specific genotypes. We performed pyrosequencing of the P1 gene and multiple-locus variable-number tandem repeat (VNTR) analysis (MLVA) typing from 872 M. pneumoniae isolates obtained from respiratory tract infections (RTI)-suffering patients. Additionally, isolates were tested for the presence of MR implicated mutations in the 23S rRNA gene. The MLVA typing results revealed that three main genotypes, MLVA-3,5,6,2, MLVA-3,6,6,2 and MLVA-4,5,7,2, were constantly present and occasionally joined by less abundant, short-lived genotypes, which were detected mostly, but not exclusively, during epidemics. We also noticed a switch in abundance from MLVA-3,5,6,2 and MLVA-3,6,6,2, which dominated in the first epidemic (77.0%; 97/126), to MLVA-4,5,7,2 (71.6%; 428/598), which dominated in the second. Similar to this finding, the dominant P1 type also shifted from type 2 to type 1, although a complete P1 type shift was not observed, since both types remained in circulation. MR was detected in 0.8% (7/872) of M. pneumoniae isolates. Our results seem to suggest that MR remains sporadic in Slovenia at this point in time and that both recent epidemics were polyclonal in nature and, possibly, to some extent, fuelled by the P1 type dominance change.

Respiratory morbidity, lung function and fitness assessment after bronchopulmonary dysplasia.

OBJECTIVE: To examine respiratory morbidity and exercise capacity at school age in children after bronchopulmonary dysplasia (BPD). STUDY DESIGN: Former preterm children after BPD (n=23), without BPD (n=33) and term controls (n=33) were compared using respiratory health questionnaire, spirometry and six-minute walk test (6MWT). RESULT: Wheezing was more frequent in BPD group (61%) vs non-BPD group (24%; P<0.001) and controls (15%; P<0.001) in the first year of life and until a year before inclusion. The children after BPD had lower mean value (P<0.001) for forced expiratory volume in 1 s (75.3%) vs non-BPD (89.8%) and controls (91.1%). Six-minute walking distance was lower after BPD by 58.3 m compared with non-BPD group (P=0.002) and by 53.7 m compared with controls (P=0.005). After adjusting for confounding factors the difference was not significant anymore. CONCLUSION: More frequent wheezing and reduced lung function persist into school age after BPD.

Congenital craniofacial dysostosis and cutis gyratum: the Beare-Stevenson syndrome.

A girl, born after in vitro fertilisation to a 39-year-old primi-para, had congenital craniofacial synostosis, gyrated skin and ventriculomegaly together with other minor anomalies. This is the sixth patient with the Beare-Stevenson syndrome. The disorder is discussed together with other congenital overgrowth syndromes.