Miracle-dz/UniFAR-FTUs huggingface dataset:
Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.
Application of Topical Negative Pressure (Vacuum-Assisted Closure) to Split-Thickness Skin Grafts: A Structured Evidence-Based Review

IntroductionSignificant controversy surrounds the effectiveness of negative pressure wound therapy although it has been in use for decades. Although many clinicians favor this modality in relation to its practicality, ease of use especially in complex wounds, it has faced the same challenges as other dressings in relation to evidence base of efficacy in relation to a number of outcome measures. In view of the current financial pressures on health care systems worldwide, this structured review systematically challenges the evidence for perioperative application of topical negative pressure (TNP) to split-thickness skin grafts (STSGs) through evidence-based critical appraisal, and extrapolate the mechanisms of action on the mechanisms through which TNP may aid wound healing. Weighted evidence-based recommendations regarding the impact of TNP on split skin graft quality and quantity of take as outcomes. MethodsPhase 1: Structured literature search. Phase 2: Retrieved articles were critically appraised for rigor and methodological validity by 3 independent authors, then stratified according to a validated “levels of evidence” framework. Graded “current best evidence” recommendations could therefore be proposed. ResultsOf the 220 studies retrieved in the initial search, 38 studies satisfied our quality of evidence criteria. Current best evidence supports 2 complementary trends explaining the mechanisms whereby STSG benefits from TNP. Active stimulation of epithelial mitosis: TNP creates mechanical stretch which stimulates multiple signaling pathways up-regulating growth- and mitosis-associated epithelial transcription factors. Topical negative pressure also promotes microcirculatory flow (graft and wound edge), stimulates angiogenesis and basement membrane integrity (grade C). Prevention of complications: significant reduction of graft lift-off by edema, exudates, subgraft hematoma, and reduction of shear when compared to traditional dressings (grade B). Topical negative pressure promotes significant qualitative improvement in the final STSG result studies (level 1B). The role of TNP in prevention of infection is, however, equivocal and further research is required. No evidence of harm from TNP application was reported. ConclusionsTopical negative pressure increases quantity and quality of split skin graft take compared to traditional bolster dressings. The advantages are increased in irregularly contoured, technically difficult wounds and suboptimal recipient wound beds where it seems to be the best modality currently available. Large-scale randomized clinical controlled trials remain scanty in all areas of wound dressing research including negative pressure therapy.
The Impact of Living With Severe Lower Extremity Lymphedema: A Utility Outcomes Score Assessment

BackgroundDebilitating lower extremity lymphedema can be either congenital or acquired. Utility scores are an objective measure used in medicine to quantify degrees of impact on an individual’s life. Using standardized utility outcome measures, we aimed to quantify the health state of living with severe unilateral lower extremity lymphedema. MethodsA utility outcomes assessment using visual analog scale, time trade-off, and standard gamble was used for lower extremity lymphedema, monocular blindness, and binocular blindness from a sample of the general population and medical students. Average utility scores were compared using a paired t test. Linear regression was performed using age, race, and education as independent predictors. ResultsA total of 144 prospective participants were included. All measures [visual analog scale, time trade-off, and standard gamble; expressed as mean (SD)] for unilateral lower extremity lymphedema (0.50 ± 0.18, 0.76 ± 0.22, and 0.76 ± 0.21, respectively) were significantly different (P < 0.001) from the corresponding scores for monocular blindness (0.64 ± 0.18, 0.84 ± 0.16, and 0.83 ± 0.17, respectively) and binocular blindness (0.35 ± 0.17, 0.61 ± 0.28, and 0.62 ± 0.26, respectively). ConclusionsWe found that a sample of the general population and medical students, if faced with severe lymphedema, is willing to theoretically trade 8.64 life-years and undergo a procedure with a 24% risk of mortality to restore limb appearance and function to normal. These findings provide a frame of reference regarding the meaning of a diagnosis of severe lower extremity lymphedema to a patient and will allow objective comparison with other health states.
Conformational sensitivity analysis of FKBP–FK506/rapamycin complexes

Sensitivity analysis techniques are applied to the FKBP–FK506 and FKBP–rapamycin complexes to quantify the conformational relationships between FKBP and its ligands. Crystal structures of the two FKBP complexes are energy minimized in the Amber force field using a continuum solvent model, and derived Green's function sensitivity coefficients are developed to describe the relationship between the ϕ, ψ, and χ1 torsional angles of the FKBP residues and the bound ligand macrocycle torsional angles. Sensitivity analysis is applied to the entire FKBP structure and reveals that the local conformation of the residues of the 80s and 50s loops and of the active site are sensitive to the ligand conformation. The analysis also reveals that the torsional angles controlling the orientation of the amide and keto carbonyls of FK506 are sensitive to the aromatic side chains in the FKBP carbonyl binding pocket. © 1994 by John Wiley & Sons, Inc.
Force field parameters for sulfates and sulfamates based on ab initio calculations: Extensions of AMBER and CHARMm fields

Ab initio self‐consistent field (SCF) Hartree‐Fock calculations of sulfates ROSO3(−1) (R = Me, Et, i‐Pr) and sulfamates RNHSO3(−1) (R = H, Me, Et, i‐Pr) were performed at the 4‐31G(*S*N) //3‐21G(*S*N) basis set levels, where asterisks indicate d functions on sulfur and nitrogen atoms. These standard levels were determined by comparing calculation results with several basis sets up to MP2/6‐31G*//6‐31G*. Several conformations per compound were studied to obtain molecular geometries, rotational barriers, and potential derived point charges. In methyl sulfate, the rotational barrier around the CO bond is 1.6 kcal/mol at the MP2 level and 1.4 kcal/mol at the standard level. Its ground state has one of three HCOS torsion angles trans and one of three COSO torsion angles trans. Rotation over 60° around the single OS bond in the sulfate group costs 2.5 kcal/mol at the MP2 and 2.1 kcal/mol at the standard level. For ethyl sulfate, the calculated rotational barrier in going from the ground state, which has its CCOS torsion angle trans, to the syn‐periplanar conformation (CCOS torsion angle cis) is 4.8 kcal/mol. However, a much lower barrier of 0.7 kcal/mol leads to a secondary gauchelike conformation about 0.4 kcal/mol above the ground state, with the CCOS torsion angle at 87.6°. Again, one of the COSO torsion angles is trans in the ground state, and the rotational barrier for a 60° rotation of the sulfate group amounts to 1.8 kcal/mol. For methyl sulfamate, the rotational barriers are 2.5 kcal/mol around the CN bond and 3.3 kcal/mol around the NS bond. This is noteworthy because sulfamate itself has a calculated rotational barrier around the NS bond of only 1.7 kcal/mol. These and other data were used to parameterize the well‐known empirical force fields AMBER and CHARMm. When the new fields were tested by means of vibrational frequency calculations at the 6‐31G*//6‐31G* level for methyl sulfate, sulfamate, and methyl sulfamate ground states, the frequencies compared favorably with the AMBER and CHARMm calculated frequencies. The transferability of the force parameters to β‐D‐glucose‐6‐sulfate and isopropyl sulfate appears to be better than to isopropyl sulfamate. © 1995 by John Wiley & Sons, Inc.
Psychiatric Symptoms in Male Traumatic Lower Limb Amputees: Associations with Neuropathic Pain, Locomotor Capabilities, and Perception of Body Image

Aims: The aim of this study was to compare psychiatric symptoms in male lower limb amputation (LLA) patients with neuropathic pain and LLA patients without neuropathic pain and to evaluate the relationship between these outcomes and functional status and body image disturbances. Methods: Fifty male traumatic LLAs were included. Twenty-seven were diagnosed with neuropathic pain (Group 1), while 23 had no neuropathic pain (Group 2). Demographic data including age, height, weight, and duration of amputation, amputee body image scale score (ABIS), and locomotor capabilities index score (LCI) were recorded. Psychiatric symptoms were measured using the Symptom Checklist-90-R, Beck Depression Inventory, Pittsburgh Sleep Quality Index, Rosenberg Self-Esteem Scale, State–Trait Anxiety Inventory, and Short Form 36. Results: Intergroup comparison revealed significant differences in somatization, interpersonal sensitivity, depression, anxiety, anger-hostility, sleep quality, sleep duration, sleep disturbance, daytime sleepiness, trait anxiety and QOL. The differences were statistically significantly higher in Group 1 compared with Group 2. There were significant correlations among ABIS, LCI and psychiatric symptoms. Conclusion: Other psychiatric symptoms may be present in addition to depression and anxiety in amputees with neuropathic pain. Increasing physical activity and adjustment of body image can contribute to improved psychiatric symptoms.
Productive Activities and Perceived Well-Being in an African American Older Adult Urban Sample

Few studies have examined the relationship between productive activities and well-being among urban lower-income African American older adults. The purpose of this study was to examine (1) the pattern and prevalence of types and specific kinds of productive activities and (2) the association among sociodemographic data, individual capacity, kinds and levels of productive activity, and well-being at the individual level. Approximately 12% of 531 respondents participated in employment, whereas 20% participated in volunteer activities. The majority of the respondents (99.4%) joined in leisure activities. More than 75% engaged in religious activities. The respondents also reported that they participated in various kinds of productive activities. Age, physical health status, perceived social support, and perceived neighborhood satisfaction were the most important regression predictors of perceived well-being. Higher levels of involvement in religious activities and leisure activities were related to a greater perceived well-being.
Pressure-dependent structural and electronic properties of quasi-one-dimensional (TMTTF)2PF6

We have performed detailed x-ray investigations of the quasi-one-dimensional organic conductor (TMTTF)2PF6 at room temperature and hydrostatic pressures up to 27 kbar. Based on the pressure-dependent crystal structure, the electronic band structure was calculated by density functional theory (DFT). Our systematic study provides important information on the coupling among the organic molecules but also to the anions. We discuss the consequences for the electronic properties and compare them with optical investigations under pressure. The increasing plasma frequency observed perpendicular to the stacks corresponds to a widening of the bands for the b-direction. Around 20 kbar a dimensional crossover occurs from a one-dimensional Mott insulator to a two-dimensional metal.
A wormhole-like porous carbon/magnetic particles composite as an efficient broadband electromagnetic wave absorber.

A method combining liquid-liquid phase separation and the pyrolysis process has been developed to fabricate the wormhole-like porous carbon/magnetic nanoparticles composite with a pore size of about 80 nm (WPC/MNPs-80). In this work, the porous structure was designed to enhance interaction between the electromagnetic (EM) wave and the absorber, while the magnetic nanoparticles were used to bring about magnetic loss ability. The structure, morphology, porosity and magnetic properties of WPC/MNPs-80 were investigated in detail. To evaluate its EM wave attenuation performance, the EM parameters of the absorber and wax composite were measured at 2-18 GHz. WPC/MNPs-80 has an excellent EM wave absorbency with a wide absorption band at a relatively low loading and thin absorber thickness. At the absorber thickness of 1.5 and 2.0 mm, minimum RL values of -29.2 and -47.9 dB were achieved with the RL below -10 dB in 12.8-18 and 9.2-13.3 GHz, respectively. The Co and Fe nanoparticles derived from the chemical reduction of Co0.2Fe2. 8O4 can enhance the graphitization process of carbon and thus improve dielectric loss ability. Polarizations in the nanocomposite absorber also play an important role in EM wave absorption. Thus, EM waves can be effectively attenuated by dielectric loss and magnetic loss through multiple reflections and absorption in the porous structure. WPC/MNPs-80 could be an excellent absorber for EM wave attenuation; and the design strategy could be extended as a general method to synthesize other high-performance absorbers.
Evaluation of Turbidimetric Inhibition Immunoassay (TINIA) and HPLC Methods for Glycated Haemoglobin Determination

Various factors may affect the accuracy of hemoglobin (Hb) A1c measurements that are widely used to monitor glycemic control in diabetic patients. This study was aimed to compare the values of HbA1c obtained by two different methods, Roche Tina‐quant second and thirdgeneration HbA1c assays based on the turbidimetric inhibition immunoassay (TINIA), and high‐performance liquid chromatography (HPLC) cation‐exchange method used by Arkray Adams HA‐8160 analyzer.
Biochemical Markers of Oxidative and Nitrosative Stress in Acne Vulgaris: Correlation With Disease Activity

Acne vulgaris is a multifactorial skin disorder of unknown etiology. Free radical‐mediated reactions have been implicated but their role in eliciting this response and contributing to disease progress remains unexplored. This study was undertaken to investigate the status and contribution of oxidative/nitrosative stress in patients with acne vulgaris. J. Clin. Lab. Anal. 27:45–2, 2013. © 2012 Wiley Periodicals, Inc.
Mathematical Equations to Calculate True Mycophenolic Acid Concentration in Human Plasma by Using Two Immunoassays With Different Cross‐Reactivities With Acyl Glucuronide Metabolite: Comparison of Calculated Values With Values Obtained by Using an HPLC‐UV Method

Both immunoassays and chromatographic methods are available for therapeutic drug monitoring of mycophenolic acid (MPA). Although chromatographic methods are more precise, immunoassays are widely used in clinical laboratories due to ease of adopting such assays on automated analyzers. We studied the possibility of using mathematical equations to calculate true MPA concentration by accounting for acyl glucuronide cross‐reactivities with immunoassays by using two immunoassays with widely different cross‐reactivities with the metabolite.
Excitonic absorption intensity of semiconducting and metallic carbon nanotubes

The knowledge of the intrinsic absorption intensity of each carbon nanotube is of crucial importance for the optical assignment of nanotube species and the estimation of their abundance in a sample. Based on a microscopic approach, we calculate excitonic absorption spectra for a variety of semiconducting and metallic nanotubes, revealing a clear diameter, chirality, and family dependence of the absorption intensity. In particular, we also study the appearance of excited excitonic transitions, which are shown to be well pronounced for semiconducting nanotubes, reaching intensities of up to 10% of the main transition. We find that nanotubes with large diameters show the most pronounced absorption intensities, confirming well the experimentally observed trend. Depending on the CNT family and transition, the absorption is enhanced or reduced with the chiral angle. This behavior reflects well the qualitative chirality dependence of the analytically derived optical matrix element.
Serum Copeptin and Midregion Proadrenomedullin (MR‐proADM) After an Ultramarathon

Although it is widely acknowledged that physical activity confers several health benefits, it remains uncertain whether strenuous and physically demanding exercise might determine biological effects that might turn to be ultimately unfavorable for health. Copeptin and midregion proadrenomedullin (MR‐proADM) are emerging cardiovascular and stress biomarkers, but little is known about the influence of strenuous physical exercise on their concentrations.
Immunization Policy in Korea

accepted 12 February, 2008 Correspondence : Jong Koo Lee, M.D., Ph.D. Korea Centers for Disease Control and Prevention, Seoul, Korea, 194. Tongul Lo, Eunpyung-Go, Seoul, 122-701 Tel : 82-2-380-2600, Fax : 82-2-388-4601 E-mail : docmohw@mohw.go. kr 으로 인식되어 각국에서는 일정 수준의 예방접종률을 유 지하기 위해 강제성을 가지고 예방접종을 실시하고 있으 며, 최근에는 전세계적인 두창, 조류 인플루엔자의 위협으 로 인해 백신의 비축, 확보 등을 국가 안보의 측면에서 중요하게 다루고 있다. 그러나 이러한 백신 정책의 수립 및 수행에는 체계적 이고 종합적인 접근이 필요하다. 즉, 필수적인 백신의 생 산, 조달, 분배와 이를 위한 시설 및 장비, 효과적인 예방 접종, 취약계층의 접종, 예방접종을 위한 재원 조달, 예방 접종을 위한 인력 및 조직, 체계의 개발과 그 운영, 예방 접종률의 산출과 예방접종 대상 전염병의 발생 등 여러 분야에 있어서 다양한 정책이 요구되는 것이다. 이에 본고에서는 우리나라 예방접종의 역사, 예방접종 의 각 단계별 국내 현황 및 정책 방향 등에 대해 기술하 였다. 종 설
Enhancement of Bone Regeneration With the Combination of Platelet-Rich Fibrin and Synthetic Graft

Introduction Platelet-rich fibrin (PRF) is a relatively new developed platelet concentrate with several benefits over platelet-rich plasma. The aim of this study was to compare healing properties of PRF and its combination with a ceramic synthetic material (graft) composed of hydroxyapatite and b-tricalcium phosphate in an animal model. Methods A bone deficit was surgically created in each femoral condyle of 15 New Zealand white rabbits. In each animal, 1 limb had (a) PRF only and the other (b) PRF plus synthetic graft material randomly implanted. Experimental animals were killed 3 months postoperatively. Histological and radiological examinations were made by means of computed tomography and peripheral quantitative computed tomography. Results Mean density of the healed bone was statistically significantly greater when synthetic material was used (P < 0.0005). Moreover, combination of PRF with the synthetic material resulted in more cortical and subcortical bone formation (P = 0.038 and P = 0.037, respectively). Conclusions The addition of the ceramic material significantly increased the formation of new bone, providing a better substrate for bone regeneration.
Comparison of a New and Rapid Method: Brucella Coombs Gel Test With Other Diagnostic Tests

The aim of this study was to detect reliability of Brucella Coombs gel test (BCGT) by comparing with with ELISA (IgG + IgM), Standard agglutination test, and Brucella immunocapture agglutination methods in serological diagnosis of brucellosis.
Optical response of a quantum dot–metal nanoparticle hybrid interacting with a weak probe field

We study optical effects in a hybrid system composed of a semiconductor quantum dot and a spherical metal nanoparticle that interacts with a weak probe electromagnetic field. We use modified nonlinear density matrix equations for the description of the optical properties of the system and obtain a closed-form expression for the linear susceptibilities of the quantum dot, the metal nanoparticle, and the total system. We then investigate the dependence of the susceptibility on the interparticle distance as well as on the material parameters of the hybrid system. We find that the susceptibility of the quantum dot exhibits optical transparency for specific frequencies. In addition, we show that there is a range of frequencies of the applied field for which the susceptibility of the semiconductor quantum dot leads to gain. This suggests that in such a hybrid system quantum coherence can reverse the course of energy transfer, allowing flow of energy from the metallic nanoparticle to the quantum dot. We also explore the susceptibility of the metal nanoparticle and show that it is strongly influenced by the presence of the quantum dot.
Validating the Sensitivity of High‐Resolution Melting Analysis for JAK2 V617F Mutation in the Clinical Setting

Janus kinase 2 (JAK2) plays an important role in normal hematopoietic growth factor signaling. The detection of the JAK2 V617F mutation (c.1849GNT, GTC → TTC) is crucial for the diagnosis of myeloproliferative neoplasm (MPN) and has become the essential criteria for diagnosis of MPN by the WHO. High‐resolution melt (HRM) curve analysis is a nongel‐based, closed‐tube method, in which PCR amplification and subsequent analysis are sequentially performed in the well, making it more convenient than other scanning methodologies.
Starch Based Hydrogel with Potential Biomedical Application as Artificial Skin

Hydrogel wound dressing can protect injured skin and keep the wound surface appropriately moist to speed the healing process by absorbing exudates while maintaining the products of tissue repair, including growth factor and lysosomes, in contact with the wound. The design and development of novel membrane of hydrogel prepared by crosslinking of polyvinyl alcohol with starch suspension using glutaraldehyde as a crosslinking agent was attempted. The membrane was characterized by FTIR spectroscopy. The mechanical property of the hydrogel membrane was characterized by tensile tests. The diffusion coefficient of salicylic acid through the membrane was also evaluated using diaphragm cell technique. FTIR spectra of the membrane indicated the absence of free aldehydic groups of glutaraldehyde. The membrane had sufficient strength to be used as artificial skin. At 30 °C, the measured value of the diffusion coefficient of salicylic acid was approximately 4.11×10- 6 cm2/s. (Afr. J. Biomed. Res. 9:23 – 29, 2006) Keywords: Wound Healing; Hydrogels; Crosslinking; Polyvinyl Alcohol; Starch