Skip navigation
Skip navigation

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


File Description SizeFormat Image
01_Loos_On_The_Frontier_Bond_Location_2007.pdf979.1 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator