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

Dario Vassetti, Bartolomeo Civalleri, Frédéric Labat. 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. Journal of Computational Chemistry, 41(15):1464-1479, 2020. [doi]

Abstract

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