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Robert E Duke

Showing results (1-10 of 11) with videos related to

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Journal of Molecular Modeling|September 11, 2019
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEMRobert E Duke, G Andrés Cisneros
The Journal of Chemical Physics|August 3, 2015
A new smoothing function to introduce long-range electrostatic effects in QM/MM calculationsDong Fang, Robert E Duke, G Andrés Cisneros
Theoretical Chemistry Accounts|April 4, 2017
Long-range electrostatic corrections in multipolar/polarizable QM/MM simulationsEric G Kratz, Robert E Duke, G Andrés Cisneros
The Journal of Physical Chemistry. B|September 24, 2010
Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water modelsDavid S Cerutti, Lydia Freddolino, Robert E Duke, et al.
Journal of Chemical Theory and Computation|February 23, 2010
Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatilityDavid S Cerutti, Robert E Duke, Thomas A Darden, et al.
Journal of Chemical Theory and Computation|November 19, 2015
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsRobert E Duke, Oleg N Starovoytov, Jean-Philip Piquemal, et al.
Thrombosis Research|February 17, 2010
Recent estimates of the structure of the factor VIIa (FVIIa)/tissue factor (TF) and factor Xa (FXa) ternary complexChang Jun Lee, Vasu Chandrasekaran, Sangwook Wu, et al.
Protein Science : a Publication of the Protein Society|May 22, 2008
Computational study of the putative active form of protein Z (PZa): sequence design and structural modelingVasu Chandrasekaran, Chang Jun Lee, Robert E Duke, et al.
Journal of Molecular Modeling|January 28, 2009
A computational modeling and molecular dynamics study of the Michaelis complex of human protein Z-dependent protease inhibitor (ZPI) and factor Xa (FXa)Vasudevan Chandrasekaran, Chang Jun Lee, Ping Lin, et al.
Journal of Computational Chemistry|April 29, 2009
Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potentialDian Jiao, Jiajing Zhang, Robert E Duke, et al.
Pageof 2

Showing results (1-10 of 11) with videos related to

Sort By:
Pageof 2
Journal of Molecular Modeling|September 11, 2019
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEMRobert E Duke, G Andrés Cisneros
The Journal of Chemical Physics|August 3, 2015
A new smoothing function to introduce long-range electrostatic effects in QM/MM calculationsDong Fang, Robert E Duke, G Andrés Cisneros
Theoretical Chemistry Accounts|April 4, 2017
Long-range electrostatic corrections in multipolar/polarizable QM/MM simulationsEric G Kratz, Robert E Duke, G Andrés Cisneros
The Journal of Physical Chemistry. B|September 24, 2010
Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water modelsDavid S Cerutti, Lydia Freddolino, Robert E Duke, et al.
Journal of Chemical Theory and Computation|February 23, 2010
Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatilityDavid S Cerutti, Robert E Duke, Thomas A Darden, et al.
Journal of Chemical Theory and Computation|November 19, 2015
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics SimulationsRobert E Duke, Oleg N Starovoytov, Jean-Philip Piquemal, et al.
Thrombosis Research|February 17, 2010
Recent estimates of the structure of the factor VIIa (FVIIa)/tissue factor (TF) and factor Xa (FXa) ternary complexChang Jun Lee, Vasu Chandrasekaran, Sangwook Wu, et al.
Protein Science : a Publication of the Protein Society|May 22, 2008
Computational study of the putative active form of protein Z (PZa): sequence design and structural modelingVasu Chandrasekaran, Chang Jun Lee, Robert E Duke, et al.
Journal of Molecular Modeling|January 28, 2009
A computational modeling and molecular dynamics study of the Michaelis complex of human protein Z-dependent protease inhibitor (ZPI) and factor Xa (FXa)Vasudevan Chandrasekaran, Chang Jun Lee, Ping Lin, et al.
Journal of Computational Chemistry|April 29, 2009
Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potentialDian Jiao, Jiajing Zhang, Robert E Duke, et al.
Pageof 2