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Journal of Chemical Information and Modeling
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November 22, 2013
Accuracy assessment and automation of free energy calculations for drug design
Clara D Christ, Thomas Fox
Journal of Computational Chemistry
|
June 9, 2009
Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation
Clara D Christ, Wilfred F Van Gunsteren
The Journal of Chemical Physics
|
May 19, 2007
Enveloping distribution sampling: a method to calculate free energy differences from a single simulation
Clara D Christ, Wilfred F van Gunsteren
The Journal of Chemical Physics
|
May 10, 2008
Multiple free energies from a single simulation: extending enveloping distribution sampling to nonoverlapping phase-space distributions
Clara D Christ, Wilfred F van Gunsteren
Journal of Chemical Theory and Computation
|
November 27, 2015
Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS)
Clara D Christ, Wilfred F van Gunsteren
The Journal of Chemical Physics
|
July 17, 2009
Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. I. Application to single surface dynamics
Keith H Hughes, Clara D Christ, Irene Burghardt
The Journal of Chemical Physics
|
October 2, 2009
Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics
Keith H Hughes, Clara D Christ, Irene Burghardt
Journal of Chemical Information and Modeling
|
June 5, 2012
Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration
Clara D Christ, Matthias Zentgraf, Jan M Kriegl
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
June 20, 2007
Free energy calculations using flexible-constrained, hard-constrained and non-constrained molecular dynamics simulations
Markus Christen, Clara D Christ, Wilfred F van Gunsteren
Journal of Computational Chemistry
|
December 25, 2009
Basic ingredients of free energy calculations: a review
Clara D Christ, Alan E Mark, Wilfred F van Gunsteren
Page
of 3
Search research articles
Search
Showing results (1-10 of 26) with videos related to
Sort By:
Page
of 3
Journal of Chemical Information and Modeling
|
November 22, 2013
Accuracy assessment and automation of free energy calculations for drug design
Clara D Christ, Thomas Fox
Journal of Computational Chemistry
|
June 9, 2009
Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation
Clara D Christ, Wilfred F Van Gunsteren
The Journal of Chemical Physics
|
May 19, 2007
Enveloping distribution sampling: a method to calculate free energy differences from a single simulation
Clara D Christ, Wilfred F van Gunsteren
The Journal of Chemical Physics
|
May 10, 2008
Multiple free energies from a single simulation: extending enveloping distribution sampling to nonoverlapping phase-space distributions
Clara D Christ, Wilfred F van Gunsteren
Journal of Chemical Theory and Computation
|
November 27, 2015
Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS)
Clara D Christ, Wilfred F van Gunsteren
The Journal of Chemical Physics
|
July 17, 2009
Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. I. Application to single surface dynamics
Keith H Hughes, Clara D Christ, Irene Burghardt
The Journal of Chemical Physics
|
October 2, 2009
Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics
Keith H Hughes, Clara D Christ, Irene Burghardt
Journal of Chemical Information and Modeling
|
June 5, 2012
Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration
Clara D Christ, Matthias Zentgraf, Jan M Kriegl
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
June 20, 2007
Free energy calculations using flexible-constrained, hard-constrained and non-constrained molecular dynamics simulations
Markus Christen, Clara D Christ, Wilfred F van Gunsteren
Journal of Computational Chemistry
|
December 25, 2009
Basic ingredients of free energy calculations: a review
Clara D Christ, Alan E Mark, Wilfred F van Gunsteren
Page
of 3