Accueil > Publications > Recherche par années > Années 1990 > 1999

Hinsen, K ; Kneller, GR

A simplified force field for describing vibrational protein dynamics over the whole frequency range

Journal of Chemical Physics 111 (24) 10766-10769

par Administrateur - publié le

Abstract :

The empirical force fields used for protein simulations contain short-ranged terms (chemical bond structure, steric effects, van der Waals interactions) and long-ranged electrostatic contributions. It is well known that both components are important for determining the structure of a protein. We show that the dynamics around a stable equilibrium state can be described by a much simpler midrange force field made up of the chemical bond structure terms plus unspecific harmonic terms with a distance-dependent force constant. A normal mode analysis of such a model can reproduce the experimental density of states as well as a conventional molecular dynamics simulation using a standard force field with long-range electrostatic terms. This finding is consistent with a recent observation that effective Coulomb interactions are short ranged for systems with a sufficiently homogeneous charge distribution. (C) 1999 American Institute of Physics. [S0021-9606(99)52348-9].