A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program
| Title in English | A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implemetation into the CICADA Conformational Search Program |
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| Authors | |
| Year of publication | 2003 |
| Type | Article in Periodical |
| Magazine / Source | Internet Electronic Journal of Molecular Design |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Nuclear Overhauser Enhancement; Computer simulation; molecular mechanics; dingle coordinate driving method |
| Description | Motivation. Three dimensional structure plays increasing role in the design of molecules with predefined features. Therefore, further development of methods that give 3 D information is necessary. Many molecules of interest are conformationally flexible and difficulties with interpretation of experimental (for example, Nuclear Magnetic Resonance) data may occur. Computational methods are promising tools that can assist to eliminate the above problems. To begin with, however, computational methods and computer programs must be developed that are able to reproduce data for conformationally rigid molecules. Method. The previously developed computer program CICADA was used to describe conformational Potential Energy Surfaces (PESs) of selected molecules. The conformational flexibility of these molecules was deduced from the PESs. Equations describing the NMR technique termed Nuclear Overhauser Enhancement (NOE) were used to characterize NOE for different conformations. Results. The computer program NOESIM for NOE enhancement calculation has been developed. This program is implemented as part of the CICADA computer program package. Five different models have been implemented, tested for relaxation rate calculation of methyl groups, and their results compared. Conclusions. It is shown that NOESIM adequately predicts the experimental NOE effects for rigid molecules. The effort in the future will be improve its performance also for use with flexible systems, for example, Boltzmann distribution of conformers or flexibility of conformers. |
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