A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique renders multidimensional adaptive umbrella sampling possible and thereby enables uniform sampling of the conformational space spanned by several degrees of freedom. The efficiency is achieved by using the weighted histogram analysis method to combine the results from ...

We present a simple method for utilizing experimental data to improve the efficiency of numerical calculations of free energy profiles from molecular dynamics simulations. The method involves umbrella sampling simulations with restraining potentials based on a known approximate estimate of the free energy profile derived solely from experimental data. The use of the experimental data results in...

OBJECTIVES The starting hypothesis was that some perimembranous ventricular septal defects can be closed safely and effectively with a Bard Rashkind double umbrella introduced through a long transvenous sheath. DESIGN A descriptive study of all patients who underwent attempted transcatheter umbrella closure of a perimembranous ventricular septal defect. Those patients selected for the study h...

Patients undergoing radical prostatectomy are at increased risk of development of post-operative inguinal hernias (IH). We present the largest series of transperitoneal combined robotic-assisted laparoscopic prostatectomy (RALP) and IH. After IRB approval, data from patients undergoing RALP at two centers were prospectively entered into a database and analyzed. IH were repaired robotically via ...

Aorto-pulmonary window (aorto-pulmonary septal defect) is an uncommon congenital cardiac malformation which is repaired using cardiopulmonary bypass. A case is described of an infant with a small aorto-pulmonary window which was closed by transcatheter insertion of a double umbrella device. Complete occlusion of the defect was achieved without complications. Transcatheter umbrella closure of a ...

We present a method to analyze biased molecular-dynamics and Monte Carlo simulations, also known as umbrella sampling. In the limiting case of a strong bias, this method is equivalent to thermodynamic integration. It employs only quantities with easily controllable equilibration and greatly reduces the statistical errors compared to the standard weighted histogram analysis method. We show the s...

The research is an endeavour to pay tribute a legend “Dyal Singh Majithia” and effort safeguard his legacy of the crown rule in sub-continent. Dyal was entitled as proud son Punjab due contributions introduce modern education. He bequeathed assets worth around 30 lack Indian rupees charity establish various institutes through trust. Under umbrella this trust, College, library, hall mansion cons...

Umbrella stoichiometries are relatively unstable compositions that can be leveraged to promote the formation of unconventional solid III II VI V V state structures. La and Cu in a one to one ratio is such a stoichiometry. The addition of a third metal such as Mo , V , or Ru generates a complex set of potential products. Nonetheless, La Cu MoO forms a single phase because no low energy multiphas...

The terminally differentiated umbrella cells of bladder epithelium contain unique cytoplasmic organelles, the fusiform vesicles, which deliver preassembled crystalline arrays of uroplakin proteins to the apical cell surface of urothelial umbrella cells. We have investigated the possible role of Rab proteins in this delivery process, and found Rab27b to be expressed at an extraordinary high leve...

OBJECTIVE To show possible alternative uses of the Rashkind ductal umbrella. DESIGN Descriptive study of selected, non-randomised patients; with specific congenital heart lesions other than an arterial duct. SETTING A tertiary referral centre. PATIENTS Nine patients with congenital heart lesions; four with interatrial communications after a fenestrated Fontan procedure two with large aort...