| Large-scale assessment of binding free energy calculations in active drug discovery projects CEM Schindler, H Baumann, A Blum, D Bose, HP Buchstaller, L Burgdorf, ... Journal of Chemical Information and Modeling 60 (11), 5457-5474, 2020 | 242 | 2020 |
| Alchemical absolute protein–ligand binding free energies for drug design Y Khalak, G Tresadern, M Aldeghi, HM Baumann, DL Mobley, ... Chemical science 12 (41), 13958-13971, 2021 | 64 | 2021 |
| Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations HM Baumann, V Gapsys, BL de Groot, DL Mobley The Journal of Physical Chemistry B 125 (17), 4241-4261, 2021 | 47 | 2021 |
| Broadening the scope of binding free energy calculations using a Separated Topologies approach HM Baumann, E Dybeck, CL McClendon, FC Pickard IV, V Gapsys, ... Journal of Chemical Theory and Computation 19 (15), 5058-5076, 2023 | 20 | 2023 |
| The Open Free Energy library. 2023 RJ Gowers, I Alibay, DW Swenson, MM Henry, B Ries, HM Baumann, ... There is no corresponding record for this reference, 0 | 6 | |
| Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... Journal of Chemical Theory and Computation 20 (5), 1862-1877, 2024 | 4 | 2024 |
| Impact of protein conformations on binding free energy calculations in the beta‐secretase 1 system HM Baumann, DL Mobley Journal of Computational Chemistry 45 (23), 2024-2033, 2024 | 3 | 2024 |
| Absolute binding free energy calculations for buried water molecules Y Ge, HM Baumann, DL Mobley Journal of chemical theory and computation 18 (11), 6482-6499, 2022 | 3 | 2022 |
| Konnektor: A framework for using graph theory to plan networks for free energy calculations B Ries, RJ Gowers, HM Baumann, DWH Swenson, MM Henry, ... Journal of Chemical Information and Modeling 64 (22), 8396-8403, 2024 | 1 | 2024 |
| Discovery and optimization of selective brain-penetrant EBP inhibitors that enhance oligodendrocyte formation R Dorel, D Sun, N Carruthers, GM Castanedo, PMU Ung, DC Factor, T Li, ... Journal of Medicinal Chemistry 67 (6), 4819-4832, 2024 | 1 | 2024 |
| Evaluating the functional importance of conformer-dependent atomic partial charge assignment M Osato, H Baumann, J Huang, I Alibay, D Mobley | | 2024 |
| Discovery of CVL-1001 and CVL-2001 for Remyelination in Multiple Sclerosis J Savage, D Factor, M Gottipati, R Meklemburg, D Janota, H Baumann, ... MULTIPLE SCLEROSIS JOURNAL 30 (3), 341-342, 2024 | | 2024 |
| Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... | | 2023 |
| Going on Adventures With Binding Free Energy Calculations: About Pitfalls and Flashlights, Shackles and Broken Chains HM Baumann University of California, Irvine, 2023 | | 2023 |
| Going on Adventures with Binding Free Energy Calculations:\newline About Pitfalls and Flashlights, Shackles and Broken Chains HM Baumann UC Irvine, 2023 | | 2023 |
| Evaluation of alchemical non-equilibrium free energy calculations H Baumann, D Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
