WebThe Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB …
Generalized Born model with a simple, robust molecular …
WebAug 25, 2003 · Abstract Based on recent developments in generalized Born (GB) theory that employ rapid volume integration schemes (M. S. Lee, F. R. Salabury, Jr., and C. L. Brooks III, J Chem Phys 2002, 116, 10606) we have recast the calculation of the self-electrostatic solvation energy to utilize a simple smoothing function at the dielectric … WebJan 1, 2007 · Generalized Born (GB) models provide a computationally efficient means of representing the electrostatic effects of solvent and are widely used, especially in … brushed cotton nightie
A new set of atomic radii for accurate estimation of solvation free ...
WebJun 15, 2024 · generalized-born volume integral/weighted surface area 2-HPβCD 2-hydroxypropyl-beta-cyclodextrin IC inclusion complex ηint intrinsic viscosity ITC … WebThe fundamental implicit solvent model that is used by Protonate 3D is the Generalized Born / Volume Integral formalism [Labute 2007] with an additional salt term: The GB/VI solvation free energy estimate consists of … WebJan 29, 2009 · Protonate3D uses a modified version of the Generalized Born/Volume Integral (GB/VI) formalism 22 for implicit solvent electrostatics (although other Generalized Born models are not precluded): (5) In this equation, ϵ is the dielectric constant of the interior of a solute, ϵ sol is the ... example of wet season