| Title : Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies - Evans_2020_J.Chem.Theory.Comput__ |
| Author(s) : Evans R , Hovan L , Tribello GA , Cossins BP , Estarellas C , Gervasio FL |
| Ref : J Chem Theory Comput , : , 2020 |
| Abstract : |
| PubMedSearch : Evans_2020_J.Chem.Theory.Comput__ |
| PubMedID: 32427471 |
| Title : The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge - Petraglio_2008_Proteins_70_779 |
| Author(s) : Petraglio G , Bartolini M , Branduardi D , Andrisano V , Recanatini M , Gervasio FL , Cavalli A , Parrinello M |
| Ref : Proteins , 70 :779 , 2008 |
| Abstract : |
| PubMedSearch : Petraglio_2008_Proteins_70_779 |
| PubMedID: 17729290 |