Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations-Reference-Cited by-同舟云学术

Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations

Published:2013-01-28 Issue:4 Volume:138 Page:044106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Jung Jaewoon,Re Suyong,Sugita Yuji,Ten-no Seiichiro

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4775812

Reference59 articles.

1. A method for determining reaction paths in large molecules: Application to myoglobin

2. Reaction path study of conformational transitions and helix formation in a tetrapeptide.

3. Reaction path study of conformational transitions in flexible systems: Applications to peptides

4. Reaction path study of helix formation in tetrapeptides: Effect of side chains

5. Self-avoiding walk between two fixed points as a tool to calculate reaction paths in large molecular systems

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