A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy

We propose a computational scheme to evaluate Hamaker constants, $A$, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the non-additivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC valuations, based on possible validations on predicted $A$. We applied the scheme to cyclohexasilane molecule, Si$_6$H$_{12}$, used in 'printed electronics' fabrications, getting $A \sim 105 \pm 2$ [zJ], being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy {\it ab initio} evaluations to predict wettabilities as in the form of materials informatics over broader molecules.Comment: The manuscript was revised according to review comment

Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction

While it is empirically accepted that the fixed-node diffusion Monte-Carlo (FN-DMC) depends only weakly on the size of the one-particle basis sets used to expand its guiding functions, limits of this observation are not settled yet. Our recent work indicates that under the FN error cancellation conditions, augmented triple zeta basis sets are sufficient to achieve a benchmark level of 0.1 kcal/mol in a number of small noncovalent complexes. Here we report on a possibility of truncation of the one-particle basis sets used in FN-DMC guiding functions that has no visible effect on the accuracy of the production FN-DMC energy differences. The proposed scheme leads to no significant increase in the local energy variance, indicating that the total CPU cost of large-scale benchmark noncovalent interaction energy FN-DMC calculations may be reduced.Comment: ACS book chapter, accepte

Emerging Pharmacotherapies for Adult Patients with Acute Lymphoblastic Leukemia

Acute lymphoblastic leukemia (ALL) treatment regimes are amongst the longest, most intensive and complex used in hematooncology. Despite this, while treatment of pediatric ALL is a success story, we are far from being able to ensure a durable response in adult ALL. This is not due to failure of induction therapy as a complete remission (CR) is achieved in over 90% of patients. However the challenge remains in ensuring a sustained remission. Furthermore in the face of relapsed disease, salvage therapies currently offer a poor chance of a good outcome. This article reviews the novel agents which show the most promise in the treatment of adult ALL

沖縄島と平安座島の間に位置する海中道路 沖の埋没化石マイクロアトール群

On sandy tidal flats about 1 km south of the “Kaichu-Doro” Causeway (26°19’34”N, 127°55’ 58”E), we discovered many fossil microatolls up to 5 m in diameter, which were buried in sandy sediments. Radiocarbon ages of the outermost top of microatolls indicated that the massive Porites corals were dead at ca. 3700 to 4000 Cal BP. These buried fossil microatolls suggest that a shallow-water back reef moat environment existed in this area ca. 4000 years ago.沖縄島と平安座島の間に位置する海中道路の南へ約1 kmの砂質干潟 (26°19’34”N, 127°55’58”E) において, 砂質堆積物に埋もれた, 直径が数mに及ぶ化石マイクロアトール群を発見した. マイクロアトールの頂部最外縁部を放射性炭素年代測定した結果, マイクロアトールを形成する塊状ハマサンゴ属サンゴは約3700–4000年前まで生きていたことを示す. これらの埋没化石マイクロアトール群は, 浅い礁原 (礁池) 環境が約4千年前までこの海域に広がっていたことを示唆する.論文http://purl.org/coar/resource_type/c_650

Advanced backside sample preparation for multi-technique surface analysis

International audienceBackside sample preparation is a well-known method to help circumvent undesired effects and artifacts in the analysis of a sample or device structure. However it remains challenging in the case of thin layers analysis since only a fraction oRelax;f the original sample must remain while removing most or all of the substrate and maintaining a smooth and flat surface suitable for analysis. Here we present a method adapted to the preparation of ultrathin layers grown on pure Si substrates. It consists in a mechanical polishing up to a few remaining microns, followed by a dedicated wet etch. This method can be operated in a routine fashion and yields an extremely flat and smooth surface, without any remaining Si from substrate. It therefore allows precise analysis of the layers of interests with various characterization techniques

Puzzle based teaching versus traditional instruction in electrocardiogram interpretation for medical students – a pilot study

<p>Abstract</p> <p>Background</p> <p>Most medical professionals are expected to possess basic electrocardiogram (EKG) interpretation skills. But, published data suggests that residents' and physicians' EKG interpretation skills are suboptimal. Learning styles differ among medical students; individualization of teaching methods has been shown to be viable and may result in improved learning. Puzzles have been shown to facilitate learning in a relaxed environment. The objective of this study was to assess efficacy of teaching puzzle in EKG interpretation skills among medical students.</p> <p>Methods</p> <p>This is a reader blinded crossover trial. Third year medical students from College of Human Medicine, Michigan State University participated in this study. Two groups (n = 9) received two traditional EKG interpretation skills lectures followed by a standardized exam and two extra sessions with the teaching puzzle and a different exam. Two other groups (n = 6) received identical courses and exams with the puzzle session first followed by the traditional teaching. EKG interpretation scores on final test were used as main outcome measure.</p> <p>Results</p> <p>The average score after only traditional teaching was 4.07 ± 2.08 while after only the puzzle session was 4.04 ± 2.36 (p = 0.97). The average improvement after the traditional session was followed up with a puzzle session was 2.53 ± 1.94 while the average improvement after the puzzle session was followed with the traditional session was 2.08 ± 1.73 (p = 0.67). The final EKG exam score for this cohort (n = 15) was 84.1 compared to 86.6 (p = 0.22) for a comparable sample of medical students (n = 15) at a different campus.</p> <p>Conclusion</p> <p>Teaching EKG interpretation with puzzles is comparable to traditional teaching and may be particularly useful for certain subgroups of students. Puzzle session are more interactive and relaxing, and warrant further investigations on larger scale.</p