| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384613 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠Hybrid QM/MM MD simulations have been carried out for PM IV complexed with KNI-764. ⺠The PMF shows that the protonation of Asp214 is more favorable. ⺠The results reveal that there is a strong interaction between the Asp34, Gly78, Ser79, Asp214 and Thr217 residues and the KNI-764 inhibitor.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Natália de Farias Silva, Jerônimo Lameira, Cláudio Nahum Alves,