✦ LIBER ✦
Conjugate peak refinement: an algorithm for finding reaction paths and accurate transition states in systems with many degrees of freedom
✍ Scribed by Stefan Fischer; Martin Karplus
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 621 KB
- Volume
- 194
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
An algorithm is presented for determining multi-dimensional reaction coordinates between two known conformers. Only the energy function and its gradient are required. The resulting paths follow the adiabatic energy valleys and have energy maxima that are true saddle points, which can be multiple along each path. The method is suitable for the study of complex isomerization reactions, including allosteric transitions in proteins and more general conformational changes of macromolecules.