Molecular electrostatic potentials by systematic molecular fragmentation.
نویسندگان
چکیده
A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 139 18 شماره
صفحات -
تاریخ انتشار 2013