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On The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins

Loos, Pierre-Francois; Assfeld, Xavier


We propose to consider two different Quantum Mechanics/Molecular Mechanics partitions of peptides. Not only the usual Cα-C β bond is considered as the frontier but also the less common C-N and N-C peptide bonds are investigated as putative QM/MM boundar

CollectionsANU Research Publications
Date published: 2007
Type: Conference paper
Source: COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. International Conference on Computational Methods in Science and Engineering 2007: Vol 1
DOI: 10.1063/1.2827014


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