This review provides a comprehensive description of the self-guided Langevin dynamics (SGLD) and the self-guided molecular dynamics (SGMD) methods and their applications. Example systems are included to provide guidance on optimal application of these methods in simulation studies. SGMD/SGLD has enhanced ability to overcome energy barriers and accelerate rare events to affordable time scales. It has been demonstrated that with moderate parameters, SGLD can routinely cross energy barriers of 20 kT at a rate that molecular dynamics (MD) or Langevin dynamics (LD) crosses 10 kT barriers. The core of these methods is the use of local averages of forces and momenta in a direct manner that can preserve the canonical ensemble. The use of such local averages results in methods where low frequency motion "borrows" energy from high frequency degrees of freedom when a barrier is approached and then returns that excess energy after a barrier is crossed. This self-guiding effect also results in an accelerated diffusion to enhance conformational sampling efficiency. The resulting ensemble with SGLD deviates in a small way from the canonical ensemble, and that deviation can be corrected with either an on-the-fly or a post processing reweighting procedure that provides an excellent canonical ensemble for systems with a limited number of accelerated degrees of freedom. Since reweighting procedures are generally not size extensive, a newer method, SGLDfp, uses local averages of both momenta and forces to preserve the ensemble without reweighting. The SGLDfp approach is size extensive and can be used to accelerate low frequency motion in large systems, or in systems with explicit solvent where solvent diffusion is also to be enhanced. Since these methods are direct and straightforward, they can be used in conjunction with many other sampling methods or free energy methods by simply replacing the integration of degrees of freedom that are normally sampled by MD or LD.

Abstract This paper offers a geometric framework for modeling port-Hamiltonian systems on discrete manifolds. The simplicial Dirac structure, capturing the topological laws of the system, is defined in terms of primal and dual cochains related by the coboundary operators. This finite-dimensional Dirac structure, as discrete analogue of the canonical Stokes-Dirac structure, allows for the formulation of finite-dimensional port-Hamiltonian systems that emulate the behaviour of the open distributed-parameter systems with Hamiltonian dynamics.

Introduction: Rehabilitation of patients after the stroke is very demanding and complex process, because in addition to damage of motor functions, the patients suffer from the range of other dysfunctions and complications. Timely and early initiation of rehabilitation treatment can reduce the degree of disability; it can result in increased mobility, independent functioning and shorter period of hospitalization. Aim: of this study was to determine the outcome of early rehabilitation treatment of patients suffering from ischemic and hemorrhagic stroke, in relation to their age, sex, degree of disability, and activities of daily living. Subjects and methods: This was a prospective study, which included 50 patients suffering from ischemic stroke and 50 patients suffering from hemorrhagic stroke. All patients were tested on admission and discharge from the hospital. Age and sex of the patients was analyzed, in addition to Rankin scale, used for evaluation of functional disability, and Barthel index used for evaluation of activities of daily living. Results and discussion: The outcome of early rehabilitation treatment was negatively influenced by the older age of patients (p=0.03). Males showed significantly better functional recovery from females (p=0.03). The values of Rankin scale and Barthel index showed significant recovery in all patients on discharge ((p< 0.001), however, these values were statistically more significant in patients with hemorrhagic stroke (Rankin scale p=0.03; Barthel index p=0.04). Conclusion: Older age of patients negatively affects the outcome of early rehabilitation treatment. Male stroke patients showed better results of early rehabilitation treatment. The degree of disability is significantly reduced, while the degree of activity of daily living is significantly improved with the early rehabilitation treatment. However, this was more prominent in patients suffering from hemorrhagic stroke.

Background: The SCORAD index is most often used to assess the severity of atopic dermatitis (AD). Hypersensitivity to food allergens is found in up to 60% of children with moderate to severe forms of the disorder and it is a significant cause of intensification of skin changes. Aim: The study was to assess the severity of AD and the presence of hypersensitivity to food allergen. Methods: The study comprised 114 children (56 boys and 58 girls) aged from 1.5 months to 14.9 years, with diagnosed AD according to Hanifin and Rajka’s criteria. The severity of the illness was assessed by the SCORAD index and the following were analysed to recognize hypersensitivity to food allergens: anamnesis data, total IgE antibodies, specific IgE antibodies and the results of the skin prick test (SPT) for food allergens. Results: 61.4% of children had a moderate form of the illness, the median SCORAD index was 28.5 points. There was a significant correlation with the total SCORAD index values for: spread (p< 0.0001), intensity (p<0.0001) and subjective signs (p<0.0001), as well as a correlation between the parameters: spread and intensity of changes (p < 0.0001); spread and subjective signs (p< 0.0001); intensity and subjective signs (p < 0.0001). Hypersensitivity to food allergens was found in 28% of children tested (history of hypersensitivity to food 47.5%, high total IgE antibodies 56.1%, SPT positive 32.4%, specific IgE antibodies to food allergens 28%), and the most frequent allergens responsible were cow’s milk, 12.3% and eggs in 5.3% children. Conclusion: The most common was the moderate form of illness, and hypersensitivity to food allergens was significantly present. By removal of the responsible allergen, we can contribute to a reduction in the intensity of changes.