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Journal of Computer-Aided Molecular Design
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January 4, 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Martin Amezcua, Léa El Khoury, David L Mobley
Journal of Chemical Information and Modeling
|
March 9, 2021
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations
Yunhui Ge, David F Hahn, David L Mobley
The Journal of Chemical Physics
|
December 11, 2007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
Thomas Steinbrecher, David L Mobley, David A Case
Journal of Computer-Aided Molecular Design
|
November 30, 2019
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors
Sukanya Sasmal, Léa El Khoury, David L Mobley
Journal of Chemical Theory and Computation
|
July 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters
Swapnil Wagle, Christopher I Bayly, David L Mobley
Journal of Chemical Theory and Computation
|
October 10, 2008
The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
David L Mobley, John D Chodera, Ken A Dill
Physical Chemistry Chemical Physics : PCCP
|
November 18, 2016
Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations
Stefania Evoli, David L Mobley, Rita Guzzi, et al.
The Journal of Physical Chemistry. B
|
April 8, 2014
A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration
Christopher J Fennell, Karisa L Wymer, David L Mobley
Journal of Chemical Information and Modeling
|
March 13, 2026
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies Approach
Ana-Maria Caldaruse, Hannah M Baumann, David L Mobley
Journal of Computer-Aided Molecular Design
|
October 13, 2022
An overview of the SAMPL8 host-guest binding challenge
Martin Amezcua, Jeffry Setiadi, Yunhui Ge, et al.
Page
of 16
Search research articles
Search
Showing results (21-30 of 152) with videos related to
Sort By:
Page
of 16
Journal of Computer-Aided Molecular Design
|
January 4, 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Martin Amezcua, Léa El Khoury, David L Mobley
Journal of Chemical Information and Modeling
|
March 9, 2021
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations
Yunhui Ge, David F Hahn, David L Mobley
The Journal of Chemical Physics
|
December 11, 2007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
Thomas Steinbrecher, David L Mobley, David A Case
Journal of Computer-Aided Molecular Design
|
November 30, 2019
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors
Sukanya Sasmal, Léa El Khoury, David L Mobley
Journal of Chemical Theory and Computation
|
July 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters
Swapnil Wagle, Christopher I Bayly, David L Mobley
Journal of Chemical Theory and Computation
|
October 10, 2008
The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
David L Mobley, John D Chodera, Ken A Dill
Physical Chemistry Chemical Physics : PCCP
|
November 18, 2016
Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations
Stefania Evoli, David L Mobley, Rita Guzzi, et al.
The Journal of Physical Chemistry. B
|
April 8, 2014
A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration
Christopher J Fennell, Karisa L Wymer, David L Mobley
Journal of Chemical Information and Modeling
|
March 13, 2026
Efficient Binding Affinity Estimation for Fragment-Based Compounds Using a Separated Topologies Approach
Ana-Maria Caldaruse, Hannah M Baumann, David L Mobley
Journal of Computer-Aided Molecular Design
|
October 13, 2022
An overview of the SAMPL8 host-guest binding challenge
Martin Amezcua, Jeffry Setiadi, Yunhui Ge, et al.
Page
of 16