David L. Mobley
Orcid: 0000-0002-1083-5533
According to our database1,
David L. Mobley
authored at least 49 papers
between 2010 and 2024.
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Bibliography
2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions.
J. Chem. Inf. Model., 2024
J. Chem. Inf. Model., 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system.
J. Comput. Chem., 2024
2023
J. Chem. Inf. Model., August, 2023
J. Chem. Inf. Model., March, 2023
2022
J. Chem. Inf. Model., 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design.
J. Chem. Inf. Model., 2022
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field.
J. Chem. Inf. Model., 2022
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
J. Comput. Aided Mol. Des., 2022
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.
J. Comput. Aided Mol. Des., 2022
J. Comput. Aided Mol. Des., 2022
2021
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations.
J. Chem. Inf. Model., 2021
Overview of the SAMPL6 pK<sub>a</sub> challenge: evaluating small molecule microscopic and macroscopic pK<sub>a</sub> predictions.
J. Comput. Aided Mol. Des., 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters.
J. Comput. Aided Mol. Des., 2021
Evaluation of log P, pK<sub>a</sub>, and log D predictions from the SAMPL7 blind challenge.
J. Comput. Aided Mol. Des., 2021
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
J. Comput. Aided Mol. Des., 2021
Automated high throughput pK<sub>a</sub> and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge.
J. Comput. Aided Mol. Des., 2021
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.
J. Comput. Aided Mol. Des., 2021
2020
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability.
J. Comput. Chem., 2020
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.
J. Comput. Aided Mol. Des., 2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
J. Comput. Aided Mol. Des., 2020
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
J. Comput. Aided Mol. Des., 2020
2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.
J. Chem. Inf. Model., 2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
J. Comput. Aided Mol. Des., 2019
2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
J. Chem. Inf. Model., 2018
J. Comput. Aided Mol. Des., 2018
pK a measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
J. Comput. Aided Mol. Des., 2018
SAMPL6 challenge results from <sub>a</sub> predictions based on a general Gaussian process model.
J. Comput. Aided Mol. Des., 2018
2017
J. Comput. Aided Mol. Des., 2017
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
J. Comput. Aided Mol. Des., 2017
J. Comput. Aided Mol. Des., 2017
2016
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
J. Comput. Aided Mol. Des., 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
J. Comput. Aided Mol. Des., 2016
2015
J. Chem. Inf. Model., 2015
J. Comput. Aided Mol. Des., 2015
J. Comput. Aided Mol. Des., 2015
CoRR, 2015
2014
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
FreeSolv: a database of experimental and calculated hydration free energies, with input files.
J. Comput. Aided Mol. Des., 2014
2013
J. Comput. Aided Mol. Des., 2013
Erratum to: Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.
J. Comput. Aided Mol. Des., 2013
2012
J. Comput. Aided Mol. Des., 2012
2010
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.
J. Comput. Aided Mol. Des., 2010