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Showing 1 to 10 of 10 for “"WHAM"”.
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A parallel multidimensional weighted histogram analysis method
The Weighted Histogram Analysis Method (WHAM) is a technique used to calculate free energy from molecular simulation data. WHAM recombines biased distributions of samples from multiple Umbrella Sampling simulations to yield an estimate of the global unbiased distribution. The WHAM algorithm …
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A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)
… and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between …
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Measurement and modelling of uranium and thorium in natural waters
… a new speciation profile. Two computer programs (WHAM and PHREEQCI) were used to model uranium and thorium speciation in aquatic systems. The Nuclear Energy Agency Thermocheraical Database Project (NEA-TDB) values were incorporated into both programs, as differences in the thermodynamic data …
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An Arcminute-Resolution Imaging Study of the H-alpha & [S II] Emission of the ISM from the Local Perseus Arm Using the Virginia Tech Spectral-Line Survey
… degrees. The Wisconsin Hydrogen-Alpha Mapper (WHAM) studies the kinematics and distribution of this same material on an angular scale of one degree. Comparing the spatially-resolved images of the VTSS with WHAM's high spectral resolution images shows that the ISM's characteristics appear to be …
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Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes
… the transfer of ammonia was calculated using the WHAM method to identify the tunnel that was thermodynamically more favorable. EDA and APBS analyses were utilized for further characterization of the tunnels in terms of non-bonded interactions between the ammonia molecule and the surrounding amino …
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Validation of the charge equilibration lipid force field for simulations of phospholipid membranes with an application to the study of the free energetics of methyl guanidinium permeation across a DPPC bilayer
… with the Weighted Histogram Analysis Method (WHAM) for unbiasing probabilities, we compute a potential of mean force (PMF) for the reversible trans-fer of methyl guanidinium from bulk solution to bilayer center. Decomposition of the PMF in component contributions allows us to investigate the …
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Innovation and tradition: towards an institutional theory of religion
… roles of innovators. A case study of George Fox, wham they both invoke, is shown to validate neither, but to raise several general requirements for a theory of religion if it is satisfactorily to characterize innovation. The problems that arise in meeting these requirements in both empiricist …
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Electronic and solvent effects on monosaccharide conformations
… and Weighted Histogram Analysis Methods (WHAM). The PMF calculations were performed in the canonical (NVT) ensemble in the gaseous and aqueous phase where each monosaccharide was modelled with Parameter Model 3 for Carbohydrates (PM3CARB-I). Density Functional Theory (OFT) calculations …
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Electronic and solvent effects on monosaccharide conformations
… and Weighted Histogram Analysis Methods (WHAM). The PMF calculations were performed in the canonical (NVT) ensemble in the gaseous and aqueous phase where each monosaccharide was modelled with Parameter Model 3 for Carbohydrates (PM3CARB-I). Density Functional Theory (OFT) calculations …
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LITERATURE REVIEW: The Use of Cation-Exchange Resins in Natural Water Trace Metals Research. ARTICLE: Determination of Free Ion Trace Metal Concentrations in Freshwaters Using Cation-Exchange Resin Equilibrium. A Preliminary Investigation.
… of 2M HNO3. The Windermere Humic Aqueous model (WHAM6.1) was used to predict values for the equilibrium concentration of resin bound metals. Experimental Mn & Cd values were higher than predicted and Cu & Ni values were three orders of magnitude lower than predicted. However, these data are …