Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

• DOI: 10.1021/ct200783n
• Publication Date: 2011-12-19T18:47:31Z
• Authors: Hai-Anh Le; Hwee-Jia Tan; John F. Ouyang; Ryan P. A. Bettens
• Keywords: 540; 01 natural sciences; 004; 0104 chemical sciences

Here we present a new energy-based fragmentation method that is based on our previous work and combines the best elements of other energy-based fragmentation methods. Our new approach, termed "combined fragmentation method", is foremost simple to implement, robust, accurate, and produces small fragments, which are independent of conformation and size of the target molecule. Essentially small collections of bonded atoms in the target molecule are assigned to groups. Fragment molecules are formed by taking all bonded pairs of these groups. These fragments are then interacted with one another, and the interaction energy is simply added to the initial fragmentation energy. The method has been tested on numerous molecules of biological interest both in vacuum and in a continuum solvent.