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Daan P Geerke

Showing results (1-10 of 59) with videos related to

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Journal of Chemical Theory and Computation|February 15, 2019
Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion ModelKoen M Visscher, Daan P Geerke
The Journal of Physical Chemistry. B|February 20, 2020
Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical CalibrationKoen M Visscher, Daan P Geerke
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 4, 2006
Force field evaluation for biomolecular simulation: free enthalpies of solvation of polar and apolar compounds in various solventsDaan P Geerke, Wilfred F van Gunsteren
The Journal of Physical Chemistry. B|May 19, 2007
Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parametersDaan P Geerke, Wilfred F van Gunsteren
Journal of Chemical Theory and Computation|December 5, 2015
On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic PolarizationDaan P Geerke, Wilfred F van Gunsteren
Molecules (Basel, Switzerland)|December 2, 2018
A QM/MM Derived Polarizable Water Model for Molecular SimulationKoen M Visscher, William C Swope, Daan P Geerke
Frontiers in Molecular Biosciences|July 7, 2020
Recent Developments in Linear Interaction Energy Based Binding Free Energy CalculationsEko Aditya Rifai, Marc van Dijk, Daan P Geerke
International Journal of Molecular Sciences|December 20, 2013
CYP 2D6 binding affinity predictions using multiple ligand and protein conformationsLovorka Perić-Hassler, Eva Stjernschantz, Chris Oostenbrink, et al.
Journal of Chemical Theory and Computation|January 3, 2020
Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity ComputationEko Aditya Rifai, Valerio Ferrario, Jürgen Pleiss, et al.
Journal of Computational Chemistry|July 14, 2006
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable modelsHaibo Yu, Daan P Geerke, Haiyan Liu, et al.
Pageof 6

Showing results (1-10 of 59) with videos related to

Sort By:
Pageof 6
Journal of Chemical Theory and Computation|February 15, 2019
Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion ModelKoen M Visscher, Daan P Geerke
The Journal of Physical Chemistry. B|February 20, 2020
Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical CalibrationKoen M Visscher, Daan P Geerke
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 4, 2006
Force field evaluation for biomolecular simulation: free enthalpies of solvation of polar and apolar compounds in various solventsDaan P Geerke, Wilfred F van Gunsteren
The Journal of Physical Chemistry. B|May 19, 2007
Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parametersDaan P Geerke, Wilfred F van Gunsteren
Journal of Chemical Theory and Computation|December 5, 2015
On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic PolarizationDaan P Geerke, Wilfred F van Gunsteren
Molecules (Basel, Switzerland)|December 2, 2018
A QM/MM Derived Polarizable Water Model for Molecular SimulationKoen M Visscher, William C Swope, Daan P Geerke
Frontiers in Molecular Biosciences|July 7, 2020
Recent Developments in Linear Interaction Energy Based Binding Free Energy CalculationsEko Aditya Rifai, Marc van Dijk, Daan P Geerke
International Journal of Molecular Sciences|December 20, 2013
CYP 2D6 binding affinity predictions using multiple ligand and protein conformationsLovorka Perić-Hassler, Eva Stjernschantz, Chris Oostenbrink, et al.
Journal of Chemical Theory and Computation|January 3, 2020
Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity ComputationEko Aditya Rifai, Valerio Ferrario, Jürgen Pleiss, et al.
Journal of Computational Chemistry|July 14, 2006
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable modelsHaibo Yu, Daan P Geerke, Haiyan Liu, et al.
Pageof 6