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The Journal of Physical Chemistry. B
|
April 24, 2015
Enhanced ligand sampling for relative protein-ligand binding free energy calculations
Joseph W Kaus, J Andrew McCammon
The Journal of Physical Chemistry. B
|
May 1, 2014
Accelerated adaptive integration method
Joseph W Kaus, Mehrnoosh Arrar, J Andrew McCammon
Journal of Chemical Theory and Computation
|
November 26, 2015
Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na(+)/Cl(-), Methane/Benzene, and K(+)/18-Crown-6 Ether
Matthew C Zwier, Joseph W Kaus, Lillian T Chong
Journal of Chemical Theory and Computation
|
November 5, 2013
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package
Joseph W Kaus, Levi T Pierce, Ross C Walker, et al.
The Journal of Physical Chemistry. B
|
August 20, 2014
Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energies
M Olivia Kim, Patrick G Blachly, Joseph W Kaus, et al.
Journal of Chemical Theory and Computation
|
June 19, 2015
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations
Joseph W Kaus, Edward Harder, Teng Lin, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2016
Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein-Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide
Matthew C Zwier, Adam J Pratt, Joshua L Adelman, et al.
Journal of Chemical Theory and Computation
|
September 23, 2015
WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis
Matthew C Zwier, Joshua L Adelman, Joseph W Kaus, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Edward Harder, Wolfgang Damm, Jon Maple, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. B
|
April 24, 2015
Enhanced ligand sampling for relative protein-ligand binding free energy calculations
Joseph W Kaus, J Andrew McCammon
The Journal of Physical Chemistry. B
|
May 1, 2014
Accelerated adaptive integration method
Joseph W Kaus, Mehrnoosh Arrar, J Andrew McCammon
Journal of Chemical Theory and Computation
|
November 26, 2015
Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na(+)/Cl(-), Methane/Benzene, and K(+)/18-Crown-6 Ether
Matthew C Zwier, Joseph W Kaus, Lillian T Chong
Journal of Chemical Theory and Computation
|
November 5, 2013
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package
Joseph W Kaus, Levi T Pierce, Ross C Walker, et al.
The Journal of Physical Chemistry. B
|
August 20, 2014
Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energies
M Olivia Kim, Patrick G Blachly, Joseph W Kaus, et al.
Journal of Chemical Theory and Computation
|
June 19, 2015
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations
Joseph W Kaus, Edward Harder, Teng Lin, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2016
Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein-Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide
Matthew C Zwier, Adam J Pratt, Joshua L Adelman, et al.
Journal of Chemical Theory and Computation
|
September 23, 2015
WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis
Matthew C Zwier, Joshua L Adelman, Joseph W Kaus, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Edward Harder, Wolfgang Damm, Jon Maple, et al.
Page
of 1