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Michael R Shirts

Showing results (21-30 of 109) with videos related to

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Journal of Chemical Theory and Computation|June 5, 2020
Statistically Optimal Continuous Free Energy Surfaces from Biased Simulations and Multistate ReweightingMichael R Shirts, Andrew L Ferguson
Plos One|September 7, 2018
Testing for physical validity in molecular simulationsPascal T Merz, Michael R Shirts
Journal of Chemical Theory and Computation|August 14, 2020
Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series ModelingBenjamin J Coscia, Michael R Shirts
The Journal of Chemical Physics|November 25, 2011
Replica exchange and expanded ensemble simulations as Gibbs sampling: simple improvements for enhanced mixingJohn D Chodera, Michael R Shirts
Journal of Chemical Theory and Computation|February 6, 2016
Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate ReweightingLevi N Naden, Michael R Shirts
Langmuir : the ACS Journal of Surfaces and Colloids|April 11, 2014
Thermodynamics of coupled protein adsorption and stability using hybrid Monte Carlo simulationsEllen D Zhong, Michael R Shirts
Journal of Chemical Theory and Computation|October 4, 2018
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic ExpansionNathan S Abraham, Michael R Shirts
The Journal of Chemical Physics|April 26, 2005
Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integrationMichael R Shirts, Vijay S Pande
Langmuir : the ACS Journal of Surfaces and Colloids|March 19, 2015
Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling studyJoseph E Basconi, Giorgio Carta, Michael R Shirts
Journal of Chemical Theory and Computation|December 5, 2015
Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program:  Variable Dielectric Model for Implicitly Improving the Treatment of Polarization EffectsKai Zhu, Michael R Shirts, Richard A Friesner
Pageof 11

Showing results (21-30 of 109) with videos related to

Sort By:
Pageof 11
Journal of Chemical Theory and Computation|June 5, 2020
Statistically Optimal Continuous Free Energy Surfaces from Biased Simulations and Multistate ReweightingMichael R Shirts, Andrew L Ferguson
Plos One|September 7, 2018
Testing for physical validity in molecular simulationsPascal T Merz, Michael R Shirts
Journal of Chemical Theory and Computation|August 14, 2020
Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series ModelingBenjamin J Coscia, Michael R Shirts
The Journal of Chemical Physics|November 25, 2011
Replica exchange and expanded ensemble simulations as Gibbs sampling: simple improvements for enhanced mixingJohn D Chodera, Michael R Shirts
Journal of Chemical Theory and Computation|February 6, 2016
Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate ReweightingLevi N Naden, Michael R Shirts
Langmuir : the ACS Journal of Surfaces and Colloids|April 11, 2014
Thermodynamics of coupled protein adsorption and stability using hybrid Monte Carlo simulationsEllen D Zhong, Michael R Shirts
Journal of Chemical Theory and Computation|October 4, 2018
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic ExpansionNathan S Abraham, Michael R Shirts
The Journal of Chemical Physics|April 26, 2005
Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integrationMichael R Shirts, Vijay S Pande
Langmuir : the ACS Journal of Surfaces and Colloids|March 19, 2015
Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling studyJoseph E Basconi, Giorgio Carta, Michael R Shirts
Journal of Chemical Theory and Computation|December 5, 2015
Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program:  Variable Dielectric Model for Implicitly Improving the Treatment of Polarization EffectsKai Zhu, Michael R Shirts, Richard A Friesner
Pageof 11