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Showing 1 to 4 of 4 for “"Weighted histogram analysis method"”.
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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)
… Canonical Monte Carlo (GCMC) simulations 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 …
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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
… umbrella sampling MD simulations 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 …
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Classical And Ab Initio Qm/mm Simulations Of Bacterial Enzymes
… 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 acids …