Analytical calculation of the solvent‐accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces
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DOI: 10.1002/jcc.26191
Abstract: In this article, we explore an alternative to the analytical Gauss–Bonnet approach for computing the solvent‐accessible surface area (SASA) and its nuclear gradients. These two key quantities are required to evaluate the nonelectrostatic contribution to… read more here.
Keywords: solvent accessible; nuclear gradients; stereographic projection; calculation ... See more keywords