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

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Date

2007

Authors

Loos, Pierre-Francois
Assfeld, Xavier

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

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

Description

Keywords

Keywords: Enzyme; Hybrid method; Peptides; Protein; QM/MM

Citation

URI

http://hdl.handle.net/1885/52547

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

Type

Conference paper

Book Title

Entity type

Access Statement

License Rights

DOI

10.1063/1.2827014

Restricted until

2037-12-31

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01_Loos_On_The_Frontier_Bond_Location_2007.pdf (979.1 KB)

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