Model the solvent-excluded surface of 3D protein molecular structures using geometric PDE-based level-set method

MaRDI QIDQ5268655zbMATH OpenFDO

Authors Qing Pan, Xue-Cheng Tai

Publication date 20 June 2017

zbMATH Keywords

level-set methodimplicit surfacesolvent-excluded surfacemean curvature specified flow

Mathematics Subject Classification ID

Protein sequences, DNA sequences (92D20) Computational methods for problems pertaining to biology (92-08)

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Cited in

(7)

• Computational modeling of protein conformational changes -- application to the opening SARS-CoV-2 spike
• Geometric and potential driving formation and evolution of biomolecular surfaces
• A fast variational method for the construction of resolution adaptive \(C^2\)-smooth molecular surfaces
• Wavelet BEM on molecular surfaces: solvent excluded surfaces
• Mathematical analysis and calculation of molecular surfaces
• Fast and scalable algorithms for constructing solvent-excluded surfaces of large biomolecules
• An implicit boundary integral method for computing electric potential of macromolecules in solvent

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