Conformational Searching for Complex, Flexible Molecules
Files
Download Full Text
Description
"Conformational analysis is essential to the study of organic reactions using theory. In this chapter, we examine the practical considerations behind software-guided conformational searches using molecular mechanics, analyze the strengths and weaknesses of specific parameters, and show examples involving both ground- and transition-state conformational searches. Finally, we provide a general summary of suggestions."
ISBN
978-1786344083
Publication Date
4-2018
Publisher
World Scientific
City
London, UK
Disciplines
Numerical Analysis and Scientific Computing | Organic Chemistry | Other Chemistry | Other Computer Sciences
Recommended Citation
Brueckner, A. C., Ogba, O. M., Snyder, K.M, Richardson, H. C., and Cheong, P. H.-Y. (2017). Conformational searching for complex, flexible molecules. In Applied Theoretical Organic Chemistry, ed. Tantillo, D. J. (World Scientific, London, UK), pp. 147-164.
Copyright
World Scientific Publishing Europe Ltd.
Comments
In Dean J. Tantillo (Ed.), Applied Theoretical Organic Chemistry. Dr. Ogba's chapter begins on page 147.
This text is only partially available through the link provided; some pages are not included. Please visit your local library or purchase the book through the "Buy This Book" link above to read the full text.