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• W2068758087 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." @default.
• W2068758087 created "2016-06-24" @default.
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• W2068758087 creator A5037286745 @default.
• W2068758087 creator A5047363342 @default.
• W2068758087 creator A5050001597 @default.
• W2068758087 date "2012-01-23" @default.
• W2068758087 modified "2023-10-12" @default.
• W2068758087 title "Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules" @default.
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• W2068758087 doi "https://doi.org/10.1021/ct200783n" @default.
• W2068758087 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26596597" @default.
• W2068758087 hasPublicationYear "2012" @default.
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