| Title : Unlocking High-Throughput Investigation of Transport Tunnels in Enzymes Using Coarse-Grained Simulation Methods - Mandal_2026_J.Chem.Theory.Comput__ |
| Author(s) : Mandal N , Stevens JA , Poma AB , Surpeta B , Sequeiros-Borja C , Thirunavukarasu AS , Marrink SJ , Brezovsky J |
| Ref : J Chem Theory Comput , : , 2026 |
| Abstract : |
| PubMedSearch : Mandal_2026_J.Chem.Theory.Comput__ |
| PubMedID: 41481595 |
| Title : Toward Automatic Derivation of Geometry-Based Descriptors as Surrogates for Complex Computational Approaches in Enzyme-Substrate Prediction - Sequeiros-Borja_2026_Chemphyschem_27_e202500883 |
| Author(s) : Sequeiros-Borja C , Skoda P , Brezovsky J |
| Ref : Chemphyschem , 27 :e202500883 , 2026 |
| Abstract : |
| PubMedSearch : Sequeiros-Borja_2026_Chemphyschem_27_e202500883 |
| PubMedID: 41865240 |
| Title : Water will Find Its Way: Transport through Narrow Tunnels in Hydrolases - Sequeiros-Borja_2024_J.Chem.Inf.Model__ |
| Author(s) : Sequeiros-Borja C , Surpeta B , Thirunavukarasu AS , Dongmo Foumthuim CJ , Marchlewski I , Brezovsky J |
| Ref : J Chem Inf Model , : , 2024 |
| Abstract : |
| PubMedSearch : Sequeiros-Borja_2024_J.Chem.Inf.Model__ |
| PubMedID: 38669675 |
| Gene_locus related to this paper: canru-1lipa , rhoso-halo1 , soltu-3epoxy , human-EPHX2 |