David J. Huggins

Orcid: 0000-0003-1579-2496

According to our database1, David J. Huggins authored at least 10 papers between 2010 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
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Links

Online presence:

On csauthors.net:

Bibliography

2024
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation".
J. Chem. Inf. Model., 2024

2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J. Chem. Inf. Model., May, 2023

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J. Chem. Inf. Model., May, 2023

2020
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.
J. Chem. Inf. Model., 2020

2019
Computational Fluorine Scanning Using Free-Energy Perturbation.
J. Chem. Inf. Model., 2019

2018
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
J. Chem. Inf. Model., 2018

2014
Comparing distance metrics for rotation using the <i>k</i>-nearest neighbors algorithm for entropy estimation.
J. Comput. Chem., 2014

2013
Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules.
J. Chem. Inf. Model., 2013

2012
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.
J. Comput. Chem., 2012

2010
Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation.
PLoS Comput. Biol., 2010


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