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Hannah M Baumann

Showing results (1-10 of 9) with videos related to

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Journal of Computational Chemistry|May 10, 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 systemHannah M Baumann, David L Mobley
Journal of Chemical Theory and Computation|October 5, 2022
Absolute Binding Free Energy Calculations for Buried Water MoleculesYunhui Ge, Hannah M Baumann, David L Mobley
Journal of Chemical Information and Modeling|March 13, 2026
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies ApproachAna-Maria Caldaruse, Hannah M Baumann, David L Mobley
The Journal of Physical Chemistry. B|April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy CalculationsHannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Computational Chemistry|May 15, 2025
Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge AssignmentMeghan Osato, Hannah M Baumann, Jennifer Huang, et al.
Journal of Chemical Theory and Computation|February 8, 2024
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy CalculationsBenjamin Ries, Irfan Alibay, David W H Swenson, et al.
Journal of Chemical Information and Modeling|November 6, 2024
Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy CalculationsBenjamin Ries, Richard J Gowers, Hannah M Baumann, et al.
Journal of Chemical Theory and Computation|July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies ApproachHannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
Journal of Chemical Information and Modeling|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFEHannah M Baumann, Joshua T Horton, Michael M Henry, et al.
Pageof 1

Showing results (1-10 of 9) with videos related to

Sort By:
Pageof 1
Journal of Computational Chemistry|May 10, 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 systemHannah M Baumann, David L Mobley
Journal of Chemical Theory and Computation|October 5, 2022
Absolute Binding Free Energy Calculations for Buried Water MoleculesYunhui Ge, Hannah M Baumann, David L Mobley
Journal of Chemical Information and Modeling|March 13, 2026
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies ApproachAna-Maria Caldaruse, Hannah M Baumann, David L Mobley
The Journal of Physical Chemistry. B|April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy CalculationsHannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Computational Chemistry|May 15, 2025
Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge AssignmentMeghan Osato, Hannah M Baumann, Jennifer Huang, et al.
Journal of Chemical Theory and Computation|February 8, 2024
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy CalculationsBenjamin Ries, Irfan Alibay, David W H Swenson, et al.
Journal of Chemical Information and Modeling|November 6, 2024
Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy CalculationsBenjamin Ries, Richard J Gowers, Hannah M Baumann, et al.
Journal of Chemical Theory and Computation|July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies ApproachHannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
Journal of Chemical Information and Modeling|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFEHannah M Baumann, Joshua T Horton, Michael M Henry, et al.
Pageof 1