A simulation method of combinding boundary element method with generalized Langevin dynamics

DOI10.1007/BF02886358MaRDI QIDQ5931135zbMATH OpenFDO

Authors Weizu Chen, Benzhuo Lu, Cunxin Wang

Publication date 26 July 2001

Published in Chinese Science Bulletin (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/BF02886358

zbMATH Keywords

boundary element methodCoulombic interactionsfriction memory functiongeneralized Langevin dynamicshydration forcepotential of mean force of solvent

Mathematics Subject Classification ID

Chemical kinetics in thermodynamics and heat transfer (80A30) Boundary element methods applied to problems in thermodynamics and heat transfer (80M15) Molecular physics (81V55) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

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Cites work

• The electric potential of a macromolecule in a solvent: A fundamental approach

Cited in

(1)

• A boundary element formulation of protein electrostatics with explicit ions

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Uses Software

• GROMOS

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