Publications

Author Title Type [ Year(Asc)]
Filters: Keyword is Molecular dynamics  [Clear All Filters]
2017
Gaspard, P. ; Kapral, R. . Communication: Mechanochemical Fluctuation Theorem And Thermodynamics Of Self-Phoretic Motors. Journal of Chemical Physics 2017, 147.PDF icon PDF (251.42 KB)
2015
Colberg, P. H. ; Kapral, R. . Nanoconfined Catalytic Ångström-Size Motors. Journal of Chemical Physics 2015, 143.PDF icon chemotactic-hydrodynamic-effects-jcp-2017.pdf (3.82 MB)
Robertson, B. ; Kapral, R. . Nanomotor Dynamics In A Chemically Oscillating Medium. Journal of Chemical Physics 2015, 142.
2014
Echeverria, C. ; Kapral, R. . Diffusional Correlations Among Multiple Active Sites In A Single Enzyme. Physical Chemistry Chemical Physics 2014, 16, 6211-6216.PDF icon meso-mult-sites-4ot-pccp-14.pdf (2.44 MB)
2013
Huang, M. - J. ; Kapral, R. ; Mikhailov, A. S. ; Chen, H. - Y. . Coarse-Grain Simulations Of Active Molecular Machines In Lipid Bilayers. Journal of Chemical Physics 2013, 138.PDF icon PDF (464.5 KB)
2012
Huang, M. - J. ; Kapral, R. ; Mikhailov, A. S. ; Chen, H. - Y. . Coarse-Grain Model For Lipid Bilayer Self-Assembly And Dynamics: Multiparticle Collision Description Of The Solvent. Journal of Chemical Physics 2012, 137.PDF icon meso-lipid-jcp-12.pdf (464.5 KB)
Echeverria, C. ; Kapral, R. . Molecular Crowding And Protein Enzymatic Dynamics. Physical Chemistry Chemical Physics 2012, 14, 6755-6763.PDF icon meso-ake-crowd-pccp-12.pdf (430.53 KB)
2011
Chen, J. - X. ; Kapral, R. . Mesoscopic Dynamics Of Diffusion-Influenced Enzyme Kinetics. Journal of Chemical Physics 2011, 134.PDF icon meso-enzyme-kinetics-jcp-11.pdf (884.6 KB)
Echeverria, C. ; Togashi, Y. ; Mikhailov, A. S. ; Kapral, R. . A Mesoscopic Model For Protein Enzymatic Dynamics In Solution. Physical Chemistry Chemical Physics 2011, 13, 10527-10537.PDF icon meso_ake-pccp-2011.pdf (1.89 MB)
2010
Echeverria, C. ; Kapral, R. . Macromolecular Dynamics In Crowded Environments. Journal of Chemical Physics 2010, 132.PDF icon meso-polymer-crowd-jcp-2010.pdf (785.99 KB)
2008
Tao, Y. - G. ; Kapral, R. . Design Of Chemically Propelled Nanodimer Motors. Journal of Chemical Physics 2008, 128.PDF icon PDF (1.29 MB)
Cressman, A. ; Togashi, Y. ; Mikhailov, A. S. ; Kapral, R. . Mesoscale Modeling Of Molecular Machines: Cyclic Dynamics And Hydrodynamical Fluctuations. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2008, 77.PDF icon PDF (448.29 KB)
2007
Echevería, C. ; Tucci, K. ; Kapral, R. . Diffusion And Reaction In Crowded Environments. Journal of Physics Condensed Matter 2007, 19.PDF icon PDF (319.67 KB)
2006
Lee, S. H. ; Kapral, R. . Mesoscopic Description Of Solvent Effects On Polymer Dynamics. Journal of Chemical Physics 2006, 124.PDF icon PDF (338.18 KB)
Kapral, R. . Progress In The Theory Of Mixed Quantum-Classical Dynamics. Annual Review of Physical Chemistry, 2006, 57, 129-157.
Kim, H. ; Kapral, R. . Solvation And Proton Transfer In Polar Molecule Nanoclusters. Journal of Chemical Physics 2006, 125.PDF icon PDF (179.14 KB)
2005
Tucci, K. ; Kapral, R. . Mesoscopic Multiparticle Collision Dynamics Of Reaction-Diffusion Fronts. Journal of Physical Chemistry B 2005, 109, 21300-21304.PDF icon PDF (136.73 KB)
Hanna, G. ; Kapral, R. . Quantum-Classical Liouville Dynamics Of Nonadiabatic Proton Transfer. Journal of Chemical Physics 2005, 122.PDF icon PDF (173.48 KB)
2004
Lee, S. H. ; Kapral, R. . Friction And Diffusion Of A Brownian Particle In A Mesoscopic Solvent. Journal of Chemical Physics 2004, 121, 11163-11169.PDF icon PDF (105.07 KB)
Tucci, K. ; Kapral, R. . Mesoscopic Model For Diffusion-Influenced Reaction Dynamics. Journal of Chemical Physics 2004, 120, 8262-8270.PDF icon PDF (137.51 KB)
2003
Sergi, A. ; Kapral, R. . Nonadiabatic Reaction Rates For Dissipative Quantum-Classical Systems. Journal of Chemical Physics 2003, 119, 12776-12783.PDF icon PDF (127.51 KB)
Sergi, A. ; D. Kernan, M. ; Ciccotti, G. ; Kapral, R. . Simulating Quantum Dynamics In Classical Environments. Theoretical Chemistry Accounts 2003, 110, 49-58.PDF icon PDF (377.9 KB)
2002
Laria, D. ; Kapral, R. . Electron Solvation In Aqueous Reverse Micelles: Equilibrium Properties. Journal of Chemical Physics 2002, 117, 7712-7718.PDF icon PDF (165.22 KB)
2001
Lee, S. H. ; Kapral, R. . Cluster Structure And Dynamics In A Mesoscopic Solvent. Physica A: Statistical Mechanics and its Applications 2001, 298, 56-68.PDF icon PDF (154.78 KB)
Kapral, R. . Quantum-Classical Dynamics In A Classical Bath. Journal of Physical Chemistry A 2001, 105, 2885-2889.PDF icon PDF (270.41 KB)
Nielsen, S. ; Kapral, R. ; Ciccotti, G. . Statistical Mechanics Of Quantum-Classical Systems. Journal of Chemical Physics 2001, 115, 5805-5815.PDF icon PDF (1.12 MB)
1997
Kapral, R. ; Consta, S. ; Laria, D. . 1996 Polanyi Award Lecture Proton Reactions In Clusters. Canadian Journal of Chemistry 1997, 75, 1-8.