Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.

We present our predictions for the SAMPL4 hydration free energy challenge. Extensive all-atom Monte Carlo simulations were employed to sample the compounds in explicit solvent. While the focus of our study was to demonstrate well-converged and reproducible free energies, we attempted to address the deficiencies in the general Amber force field force field with a simple QM/MM correction. We show that by using multiple independent simulations, including different starting configurations, and enhanced sampling with parallel tempering, we can obtain well converged hydration free energies. Additional analysis using dihedral angle distributions, torsion-root mean square deviation plots and thermodynamic cycles support this assertion. We obtain a mean absolute deviation of 1.7 kcal mol(-1) and a Kendall's τ of 0.65 compared with experiment.

Utility of two-stage laryngotracheal reconstruction in the management of subglottic stenosis in adults.

OBJECTIVES: We examined a retrospective case series to evaluate the utility of two-stage laryngotracheal reconstruction (LTR) in the management of subglottic stenosis (SGS) in adults. Operative correction of SGS with LTR has been practiced successfully in the pediatric population. However, in the adult population, cricotracheal resection has been a more common alternative. METHODS: We reviewed the medical records at the Wayne State University Department of Otolaryngology-Head and Neck Surgery. We included all adult patients with SGS who underwent LTR and completed the recommended procedures between December 24, 2003, and October 1,2010. RESULTS: Twelve of the 14 patients identified were decannulated (86%). Of the 12 decannulated patients, 1 required a salvage operation, eventually achieving decannulation after cricotracheal resection. Therefore, although our overall decannulation rate was 86%, the rate with LTR alone was 79%. The majority of our patients (71%) had high-grade (grade III or IV) stenosis. CONCLUSIONS: We conclude that LTR is a viable option for adult patients with SGS. In children, LTR is a relatively safe and often-performed procedure. With use of modern techniques, it has the potential to be applicable to adults, as well. It has the added benefit of avoiding the pitfalls and complications associated with cricotracheal resection.

Pediatric chronic rhinosinusitis: a retrospective review.

PURPOSE: Chronic rhinosinusitis (CRS) is a major cause of morbidity in the pediatric population and a difficult entity to treat with a poorly defined pathophysiology and diagnostic criteria. Functional endoscopic sinus surgery (FESS) has proven to be effective for these patients, but concerns remain regarding its possible interference with facial growth. Recently, stepwise treatment protocols, which include maxillary sinus irrigation followed by long-term intravenous (IV) antibiotics, have been demonstrated to be effective alternatives to FESS. However, long-term IV therapy is inconvenient and not without complications. The purpose of this study is to review one institution's experience in treating medically refractory pediatric CRS, specifically to describe the epidemiology of the affected population and estimate the success of a stepped treatment protocol using long-term double oral antibiotic therapy for its treatment. MATERIALS AND METHODS: A retrospective review of the medical records of 23 patients who received treatment. RESULTS: Mean age was 2.3 years. Clinical resolution was achieved in 96% of patients and in 78% without the use of IV antibiotics. Four patients who required IV antibiotics subsequently tested positive for immune deficiency. Long-term resolution rate was 78% overall and 86% for those that did not require IV antibiotics. No complications were reported, and no patients required FESS. CONCLUSIONS: A stepwise protocol that includes concurrent adenoidectomy and bilateral maxillary sinus irrigation followed by long-term double oral antibiotic therapy is safe and effective for the treatment of pediatric CRS. Patients with immunodeficiency may require long-term IV therapy to achieve symptom resolution.

Alternative medicine or "alternative" patients: a qualitative study of patient-oriented decision-making processes with respect to complementary and alternative medicine.

BACKGROUND: Theory and clinical practice suggest that complementary and alternative medicine (CAM) decision-making processes may differ from those used in conventional medicine. If so, understanding the differences could improve patient-provider communication around treatment options. OBJECTIVES: To examine patient-oriented decision-making processes relative to CAM use. POPULATION: Adults with chronic rheumatological disorders who utilize allopathic medicine only, CAM only, or both. METHOD: An exploratory, cross-sectional naturalistic design with thematic and content analyses. RESULTS: Three distinct decision paths were developed, differing substantially on the importance of provider trust, disease severity/prognosis, willingness to experiment, intuitive/spiritual factors, and outcomes evidence. CONCLUSIONS: These divergent decision paths indicate the possibility of "alternative patients," not just "alternative therapies." Since informed decisions, tailored to the patient, would likely lead to sustainable improvements in health care outcomes, the findings may facilitate providers' capacity to effectively advise patients about treatment alternatives and CAM use.