Molecular dynamics studies of U1A-RNA complexes |
| |
| Authors: | Reyes C M Kollman P A |
| |
| Affiliation: | Department of Pharmaceutical Chemistry, University of California-San Francisco, 94143-0446, USA. |
| |
| Abstract: | The U1A protein binds to a hairpin RNA and an internal-loop RNA with picomolar affinities. To probe the molecular basis of U1A binding, we performed state-of-the-art nanosecond molecular dynamics simulations on both complexes. The good agreement with experimental structures supports the protocols used in the simulations. We compare the dynamics, hydrogen-bonding occupancies, and interfacial flexibility of both complexes and also describe a rigid-body motion in the U1A-internal loop complex that is not observed in the U1A-hairpin simulation. We relate these observations to experimental mutational studies and highlight their significance in U1A binding affinity and specificity. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
