| Title : Overcoming the Heuristic Nature of k-means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes - Bremer_2020_J.Chem.Inf.Model__ |
| Author(s) : Bremer PL , De Boer D , Alvarado W , Martinez X , Sorin EJ |
| Ref : J Chem Inf Model , : , 2020 |
| Abstract : Bremer_2020_J.Chem.Inf.Model__ |
| ESTHER : Bremer_2020_J.Chem.Inf.Model__ |
| PubMedSearch : Bremer_2020_J.Chem.Inf.Model__ |
| PubMedID: 32383869 |
| Title : Understanding the Enzyme-Ligand Complex: Insights from All-Atom Simulations of Butyrylcholinesterase Inhibition - Alvarado_2019_J.Biomol.Struct.Dyn__1 |
| Author(s) : Alvarado W , Ladd Bremer P , Choy A , Dinh HN , Eung A , Gonzalez J , Ly P , Tran T , Nakayama K , Schwans JP , Sorin EJ |
| Ref : J Biomol Struct Dyn , :1 , 2019 |
| Abstract : Alvarado_2019_J.Biomol.Struct.Dyn__1 |
| ESTHER : Alvarado_2019_J.Biomol.Struct.Dyn__1 |
| PubMedSearch : Alvarado_2019_J.Biomol.Struct.Dyn__1 |
| PubMedID: 30909811 |
| Title : Synthesis, biochemical evaluation, and molecular modeling studies of aryl and arylalkyl di-n-butyl phosphates, effective butyrylcholinesterase inhibitors - Nakayama_2017_Bioorg.Med.Chem_25_3171 |
| Author(s) : Nakayama K , Schwans JP , Sorin EJ , Tran T , Gonzalez J , Arteaga E , McCoy S , Alvarado W |
| Ref : Bioorganic & Medicinal Chemistry , 25 :3171 , 2017 |
| Abstract : Nakayama_2017_Bioorg.Med.Chem_25_3171 |
| ESTHER : Nakayama_2017_Bioorg.Med.Chem_25_3171 |
| PubMedSearch : Nakayama_2017_Bioorg.Med.Chem_25_3171 |
| PubMedID: 28416102 |
| Title : Ensemble Molecular Dynamics of a Protein-Ligand Complex: Residual Inhibitor Entropy Enhances Drug Potency in Butyrylcholinesterase - Sorin_2017_Bioenergetics_6_ |
| Author(s) : Sorin EJ , Alvarado W , Cao S , Radcliffe A , La P , An Y |
| Ref : Bioenergetics , 6 : , 2017 |
| Abstract : Sorin_2017_Bioenergetics_6_ |
| ESTHER : Sorin_2017_Bioenergetics_6_ |
| PubMedSearch : Sorin_2017_Bioenergetics_6_ |
| PubMedID: 28944107 |