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Adrian E Roitberg

Showing results (11-20 of 121) with videos related to

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Journal of Chemical Theory and Computation|November 20, 2015
Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica PositioningDanial Sabri Dashti, Adrian E Roitberg
Biochemistry|December 18, 2010
Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidaseGustavo Pierdominici-Sottile, Adrian E Roitberg
Journal of Chemical Theory and Computation|November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular DynamicsJason M Swails, Adrian E Roitberg
The Journal of Chemical Physics|July 22, 2019
The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropyXiang Gao, Emilio Gallicchio, Adrian E Roitberg
Journal of Chemical Theory and Computation|January 8, 2019
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular DynamicsVinícius Wilian D Cruzeiro, Adrian E Roitberg
Journal of the American Chemical Society|September 19, 2002
All-atom structure prediction and folding simulations of a stable proteinCarlos Simmerling, Bentley Strockbine, Adrian E Roitberg
The Journal of Chemical Physics|January 22, 2008
Exchange frequency in replica exchange molecular dynamicsDaniel Sindhikara, Yilin Meng, Adrian E Roitberg
The Journal of Physical Chemistry. B|February 16, 2007
Coupling of replica exchange simulations to a non-Boltzmann structure reservoirAdrian E Roitberg, Asim Okur, Carlos Simmerling
The Journal of Physical Chemistry. B|October 24, 2014
pH-REMD simulations indicate that the catalytic aspartates of HIV-1 protease exist primarily in a monoprotonated stateT Dwight McGee, Jesse Edwards, Adrian E Roitberg
Proteins|September 4, 2013
Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidaseGustavo Pierdominici-Sottile, Juliana Palma, Adrian E Roitberg
Pageof 13

Showing results (11-20 of 121) with videos related to

Sort By:
Pageof 13
Journal of Chemical Theory and Computation|November 20, 2015
Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica PositioningDanial Sabri Dashti, Adrian E Roitberg
Biochemistry|December 18, 2010
Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidaseGustavo Pierdominici-Sottile, Adrian E Roitberg
Journal of Chemical Theory and Computation|November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular DynamicsJason M Swails, Adrian E Roitberg
The Journal of Chemical Physics|July 22, 2019
The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropyXiang Gao, Emilio Gallicchio, Adrian E Roitberg
Journal of Chemical Theory and Computation|January 8, 2019
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular DynamicsVinícius Wilian D Cruzeiro, Adrian E Roitberg
Journal of the American Chemical Society|September 19, 2002
All-atom structure prediction and folding simulations of a stable proteinCarlos Simmerling, Bentley Strockbine, Adrian E Roitberg
The Journal of Chemical Physics|January 22, 2008
Exchange frequency in replica exchange molecular dynamicsDaniel Sindhikara, Yilin Meng, Adrian E Roitberg
The Journal of Physical Chemistry. B|February 16, 2007
Coupling of replica exchange simulations to a non-Boltzmann structure reservoirAdrian E Roitberg, Asim Okur, Carlos Simmerling
The Journal of Physical Chemistry. B|October 24, 2014
pH-REMD simulations indicate that the catalytic aspartates of HIV-1 protease exist primarily in a monoprotonated stateT Dwight McGee, Jesse Edwards, Adrian E Roitberg
Proteins|September 4, 2013
Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidaseGustavo Pierdominici-Sottile, Juliana Palma, Adrian E Roitberg
Pageof 13