Please use this identifier to cite or link to this item: https://doi.org/10.1021/ct200783n
Title: Combined fragmentation method: A simple method for fragmentation of large molecules
Authors: Le, H.-A. 
Tan, H.-J.
Ouyang, J.F.
Bettens, R.P.A. 
Issue Date: 14-Feb-2012
Source: Le, H.-A., Tan, H.-J., Ouyang, J.F., Bettens, R.P.A. (2012-02-14). Combined fragmentation method: A simple method for fragmentation of large molecules. Journal of Chemical Theory and Computation 8 (2) : 469-478. ScholarBank@NUS Repository. https://doi.org/10.1021/ct200783n
Abstract: 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. © 2011 American Chemical Society.
Source Title: Journal of Chemical Theory and Computation
URI: http://scholarbank.nus.edu.sg/handle/10635/75778
ISSN: 15499618
DOI: 10.1021/ct200783n
Appears in Collections:Staff Publications

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