Name
Title | ||
|---|---|---|
MA'AT : A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants. |
Abstract | ||
|---|---|---|
A hybrid experimental-computational method to determine conformational equilibria of molecules in solution has been developed based on the use of redundant nuclear magnetic resonance (NMR) spin-spin coupling constants (spin-couplings; -couplings), density functional theory (DFT) calculations, and circular statistics. The mathematics that underpins the method, known as analysis, is presented, and key components of a computer program that applies this algorithm are discussed. The method was tested using single-state and multi-state models to identify the factors required to obtain reliable results, to establish the limitations of the method, and to highlight techniques to evaluate the uniqueness of solution. |
Year | DOI | Venue |
|---|---|---|
2022 | 10.1021/acs.jcim.1c01166 | Journal of Chemical Information and Modeling |
DocType | Volume | Issue |
Journal | 62 | 13 |
ISSN | Citations | PageRank |
1549-9596 | 0 | 0.34 |
References | Authors | |
0 | 3 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Reagan J Meredith | 1 | 0 | 0.34 |
| Luke Sernau | 2 | 0 | 0.34 |
| Anthony S Serianni | 3 | 0 | 0.34 |