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Christopher I Bayly

Showing results (1-10 of 40) with videos related to

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Journal of Chemical Information and Modeling|July 25, 2006
GLARE: a new approach for filtering large reagent lists in combinatorial library design using product propertiesJean-François Truchon, Christopher I Bayly
Journal of Chemical Information and Modeling|February 10, 2007
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problemJean-François Truchon, Christopher I Bayly
Journal of Computational Chemistry|October 24, 2002
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationAraz Jakalian, David B Jack, Christopher I Bayly
Journal of Chemical Theory and Computation|July 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped WatersSwapnil Wagle, Christopher I Bayly, David L Mobley
Journal of Chemical Information and Modeling|February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic AcidVictoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.
The Journal of Physical Chemistry. B|March 11, 2009
Predictions of hydration free energies from all-atom molecular dynamics simulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Journal of Chemical Theory and Computation|December 9, 2024
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped WatersSwapnil Wagle, Pascal T Merz, Yunhui Ge, et al.
Journal of Chemical Theory and Computation|May 7, 2013
Accurate Molecular Polarizabilities Based on Continuum ElectrostaticsJean-François Truchon, Anthony Nicholls, Radu I Iftimie, et al.
F1000Research|February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fieldsVictoria T Lim, David F Hahn, Gary Tresadern, et al.
Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Pageof 4

Showing results (1-10 of 40) with videos related to

Sort By:
Pageof 4
Journal of Chemical Information and Modeling|July 25, 2006
GLARE: a new approach for filtering large reagent lists in combinatorial library design using product propertiesJean-François Truchon, Christopher I Bayly
Journal of Chemical Information and Modeling|February 10, 2007
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problemJean-François Truchon, Christopher I Bayly
Journal of Computational Chemistry|October 24, 2002
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationAraz Jakalian, David B Jack, Christopher I Bayly
Journal of Chemical Theory and Computation|July 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped WatersSwapnil Wagle, Christopher I Bayly, David L Mobley
Journal of Chemical Information and Modeling|February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic AcidVictoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.
The Journal of Physical Chemistry. B|March 11, 2009
Predictions of hydration free energies from all-atom molecular dynamics simulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Journal of Chemical Theory and Computation|December 9, 2024
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped WatersSwapnil Wagle, Pascal T Merz, Yunhui Ge, et al.
Journal of Chemical Theory and Computation|May 7, 2013
Accurate Molecular Polarizabilities Based on Continuum ElectrostaticsJean-François Truchon, Anthony Nicholls, Radu I Iftimie, et al.
F1000Research|February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fieldsVictoria T Lim, David F Hahn, Gary Tresadern, et al.
Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Pageof 4