Binding of Aβ Monomer to DMPC Bilayer using Isobaric-Isothermal Replica Exchange Molecular Dynamics
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چکیده
منابع مشابه
Molecular dynamics simulation of interaction of Melittin and DMPC bilayer: Temperature dependence
The interaction between proteins and membranes has an important role in biological pro-cesses.We have calculated energies of interaction between Melittin and DMPC bilayer in differenttemperatures. We have used the CHARMM software for MD simulation under the canonical (N,V, E) ensemble at different temperatures. The computations have shown that water moleculeshave more penetration into the bilay...
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Molecular Dynamics simulations always involve a discretization of time, but the discrete-time behavior is increasingly different from that of the continuous-time physical equations as the time step is increased. This fact creates a dilemma for any simulation of a dynamical system: Use a small time step, resulting in dynamics that resemble continuoustime behavior at the expense of efficiency; or...
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Introduction Oligo(m-phenyleneethynylene)s, shown in Figure 1, have been shown to undergo a solvent-driven transition from a random conformation in low polarity solvents to an α-helix conformation in polar solvents as a result of solvophobic interactions. 2 However, a detailed atomic-level study of the effects of specific intermolecular interactions, such as hydrogen bonding, van der Waals and ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2015
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2014.11.386