Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues
| Authors | |
|---|---|
| Year of publication | 2010 |
| Type | Article in Periodical |
| Magazine / Source | Chemistry – A European Journal |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | quantum chemistry; base pairing; molecular dynamics |
| Description | Recent experimental studies on the Watson Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the constituent bases might be related to the duplex stabilities measured in solution. Herein we use high-level quantum chemical calculations and molecular dynamics simulations to evaluate the base pairing and stacking interactions of seven selected base pairs, which are common in that they are stabilized by two N_H O hydrogen bonds separated by one N_H N hydrogen bond. |
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