Directional hydrogen bonding in the MM3 force field: II
نویسندگان
چکیده
منابع مشابه
An improved hydrogen bond potential: impact on medium resolution protein structures.
A new semi-empirical force field has been developed to describe hydrogen-bonding interactions with a directional component. The hydrogen bond potential supports two alternative target angles, motivated by the observation that carbonyl hydrogen bond acceptor angles have a bimodal distribution. It has been implemented as a module for a macromolecular refinement package to be combined with other f...
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The force field used was MMF94s, without any solvent treatment. A constant dielectric of 1.0 was employed for the electrostatic treatment, whereas the charges were assigned by the force field (Fig. 1). Moreover, an extended non-bonded cut-off was set, for taking into account the best maximum distances over which hydrogen bonding, Van der Waals and electrostatic contributions to the molecular po...
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عنوان ژورنال:
- Journal of Computational Chemistry
دوره 19 شماره
صفحات -
تاریخ انتشار 1998