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David L Mobley

Showing results (81-90 of 153) with videos related to

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Journal of Computer-Aided Molecular Design|February 29, 2020
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P ChallengeMehtap Işık, Teresa Danielle Bergazin, Thomas Fox, et al.
Journal of Chemical Theory and Computation|January 3, 2018
Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy CalculationsXiu Yang, Huan Lei, Peiyuan Gao, et al.
Journal of Chemical Theory and Computation|February 16, 2016
Using MD Simulations To Calculate How Solvents Modulate SolubilityShuai Liu, Shannon Cao, Kevin Hoang, et al.
Journal of Chemical Information and Modeling|August 21, 2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld ChargesMaximiliano Riquelme, Alejandro Lara, David L Mobley, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 30, 2024
Partially Sulfated Pillar[5]Arenes: Synthesis and Molecular Recognition PropertiesAyona Goswami, Süleyman Selim Çınaroğlu, Noor Singh, et al.
Journal of Chemical Information and Modeling|February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug DesignVytautas Gapsys, David F Hahn, Gary Tresadern, et al.
Biophysical Journal|June 11, 2004
Modeling amyloid beta-peptide insertion into lipid bilayersDavid L Mobley, Daniel L Cox, Rajiv R P Singh, et al.
Journal of Computational Chemistry|November 14, 2019
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variabilityQingyi Yang, Woodrow Burchett, Gregory S Steeno, et al.
Journal of Computer-Aided Molecular Design|January 4, 2021
Overview of the SAMPL6 pK<sub>a</sub> challenge: evaluating small molecule microscopic and macroscopic pK<sub>a</sub> predictionsMehtap Işık, Ariën S Rustenburg, Andrea Rizzi, et al.
Chemical Science|October 20, 2021
Temperature artifacts in protein structures bias ligand-binding predictionsShanshan Y C Bradford, Léa El Khoury, Yunhui Ge, et al.
Pageof 16

Showing results (81-90 of 153) with videos related to

Sort By:
Pageof 16
Journal of Computer-Aided Molecular Design|February 29, 2020
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P ChallengeMehtap Işık, Teresa Danielle Bergazin, Thomas Fox, et al.
Journal of Chemical Theory and Computation|January 3, 2018
Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy CalculationsXiu Yang, Huan Lei, Peiyuan Gao, et al.
Journal of Chemical Theory and Computation|February 16, 2016
Using MD Simulations To Calculate How Solvents Modulate SolubilityShuai Liu, Shannon Cao, Kevin Hoang, et al.
Journal of Chemical Information and Modeling|August 21, 2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld ChargesMaximiliano Riquelme, Alejandro Lara, David L Mobley, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 30, 2024
Partially Sulfated Pillar[5]Arenes: Synthesis and Molecular Recognition PropertiesAyona Goswami, Süleyman Selim Çınaroğlu, Noor Singh, et al.
Journal of Chemical Information and Modeling|February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug DesignVytautas Gapsys, David F Hahn, Gary Tresadern, et al.
Biophysical Journal|June 11, 2004
Modeling amyloid beta-peptide insertion into lipid bilayersDavid L Mobley, Daniel L Cox, Rajiv R P Singh, et al.
Journal of Computational Chemistry|November 14, 2019
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variabilityQingyi Yang, Woodrow Burchett, Gregory S Steeno, et al.
Journal of Computer-Aided Molecular Design|January 4, 2021
Overview of the SAMPL6 pK<sub>a</sub> challenge: evaluating small molecule microscopic and macroscopic pK<sub>a</sub> predictionsMehtap Işık, Ariën S Rustenburg, Andrea Rizzi, et al.
Chemical Science|October 20, 2021
Temperature artifacts in protein structures bias ligand-binding predictionsShanshan Y C Bradford, Léa El Khoury, Yunhui Ge, et al.
Pageof 16