On The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins
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
|Collections||ANU Research Publications|
|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|
|01_Loos_On_The_Frontier_Bond_Location_2007.pdf||979.1 kB||Adobe PDF||Request a copy|
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