publication venue for
- Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". 2024
- Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. 2023
- Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.. 63. 2023
- Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.. 60. 2020
- Computational Fluorine Scanning Using Free-Energy Perturbation.. 59. 2019
- Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.. 58. 2018
- Exploring Substrate Binding in the Extracellular Vestibule of MhsT by Atomistic Simulations and Markov Models.. 58. 2018
- Target-independent prediction of drug synergies using only drug lipophilicity.. 54. 2014
- Dynamic structure of NGF and proNGF complexed with p75NTR: pro-peptide effect.. 54. 2014
- Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.. 53. 2013
- GFscore: a general nonlinear consensus scoring function for high-throughput docking.. 46. 2006
- A Novel "Activation Switch" Motif Common to All Aminergic Receptors. 2023