Publications by authors named "Robert Duke"

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Recent Developments in Amber Biomolecular Simulations.
David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro, Thomas A Darden, Robert E Duke

J Chem Inf Model· August 2025

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Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.
Robert E Duke, G Andrés Cisneros

J Mol Model· September 2019

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Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.
Eric G Kratz, Robert E Duke, G Andrés Cisneros

Theor Chem Acc· July 2016

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A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.
Dong Fang, Robert E Duke, G Andrés Cisneros

J Chem Phys· July 2015

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GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.
Robert E Duke, Oleg N Starovoytov, Jean-Philip Piquemal, G Andrés Cisneros

J Chem Theory Comput· April 2014

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A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank.
Dennis M Elking, Lalith Perera, Robert Duke, Thomas Darden, Lee G Pedersen

J Comput Chem· November 2011

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Atomic forces for geometry-dependent point multipole and gaussian multipole models.
Dennis M Elking, Lalith Perera, Robert Duke, Thomas Darden, Lee G Pedersen

J Comput Chem· November 2010

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Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models.
David S Cerutti, Lydia Freddolino, Robert E Duke, David A Case

J Phys Chem B· October 2010

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Recent estimates of the structure of the factor VIIa (FVIIa)/tissue factor (TF) and factor Xa (FXa) ternary complex.
Chang Jun Lee, Vasu Chandrasekaran, Sangwook Wu, Robert E Duke, Lee G Pedersen

Thromb Res· April 2010

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Staggered Mesh Ewald: An extension of the Smooth Particle-Mesh Ewald method adding great versatility.
David S Cerutti, Robert E Duke, Thomas A Darden, Terry P Lybrand

J Chem Theory Comput· September 2009

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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, Robert E Duke, Lee G Pedersen

J Mol Model· August 2009

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Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential.
Dian Jiao, Jiajing Zhang, Robert E Duke, Guohui Li, Michael J Schnieders

J Comput Chem· August 2009

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Effects of early and late rest breaks during training on overnight memory consolidation of a keyboard melody.
Robert A Duke, Sarah E Allen, Carla D Cash, Amy L Simmons

Ann N Y Acad Sci· July 2009

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Vulnerability in Popular Molecular Dynamics Packages Concerning Langevin and Andersen Dynamics.
David S Cerutti, Robert Duke, Lydia Freddolino, Hao Fan, Terry P Lybrand

J Chem Theory Comput· October 2008

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Computational study of the putative active form of protein Z (PZa): sequence design and structural modeling.
Vasu Chandrasekaran, Chang Jun Lee, Robert E Duke, Lalith Perera, Lee G Pedersen

Protein Sci· August 2008

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Cough syncope from constrictive pericarditis: a case report.
Rajat Dhar, Robert J Duke, Brian J Sealey

Can J Cardiol· March 2003

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