Global ETD Search
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Showing 1 to 3 of 3 for “"Generalized Born Model"”.
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Investigating the effect of charge hydration asymmetry and incorporating it in continuum solvation framework
One of the essential requirements of biomolecular modeling is an accurate description of water as a solvent. The challenge is to make this description computationally facile -- reasonably fast, simple, robust and easy to incorporate into existing software packages, yet accurate. The most rigorous …
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Lengthening the timescale reach of molecular dynamics
… of cellular processes. First, a theoretical model of flagellin translocation allows nanosecond timescale MD simulations to explore the hour-long process of bacterial flagellum elongation. Second, a generalized Born model of implicit solvent accelerates simulation through reduced computational …
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Improving of the accuracy and efficiency of implicit solvent models in Biomolecular Modeling
Biomolecular Modeling is playing an important role in many practical applications such as biotechnology and structure-based drug design. One of the essential requirements of Biomolecular modeling is an accurate description of the solvent (water). The challenge is to make this description …