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"Exploring Hamiltonian Dielectric Solvent Molecular Dynamics" S. Bauer, P. Tavan, G. MathiasChem. Phys. Lett. 612 20-24 (2014). Abstract: Hamiltonian Dielectric Solvent (HADES) is a recent method (Bauer et al., J. Chem. Phys. 2014, 140, 104102, 104103), which enables Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric continua. Sample simulations of an α-helical decapeptide with and without explicit solvent demonstrate the high efficiency of HADES-MD. Addressing the folding of this peptide by replica exchange MD we study the properties of HADES by comparing melting curves, secondary structure motifs and salt bridges with explicit solvent results. Despite the unoptimized ad-hoc parametrization of HADES, calculated reaction field energies correlate well with numerical grid solutions of the dielectric Poisson equation. BMO authors (in alphabetic order): Sebastian Bauer Gerald Mathias Paul Tavan Assoziierte Projekte: Long-range electrostatics in molecular dynamics simulations  WWW-Version |