Jonathan W. Essex
Orcid: 0000-0003-2639-2746
According to our database1,
Jonathan W. Essex
authored at least 40 papers
between 1995 and 2023.
Collaborative distances:
Collaborative distances:
Timeline
Legend:
Book In proceedings Article PhD thesis Dataset OtherLinks
On csauthors.net:
Bibliography
2023
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
J. Chem. Inf. Model., May, 2023
J. Chem. Inf. Model., 2023
2022
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.
J. Comput. Aided Mol. Des., 2022
2021
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.
J. Chem. Inf. Model., 2021
J. Chem. Inf. Model., 2021
2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
J. Chem. Inf. Model., 2020
2017
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.
J. Chem. Inf. Model., 2017
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories.
J. Chem. Inf. Model., 2017
2016
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.
J. Comput. Chem., 2016
J. Comput. Aided Mol. Des., 2016
2014
J. Chem. Inf. Model., 2014
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
J. Comput. Aided Mol. Des., 2014
2013
Water Network Perturbation in Ligand Binding: Adenosine A<sub>2A</sub> Antagonists as a Case Study.
J. Chem. Inf. Model., 2013
How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening.
J. Cheminformatics, 2013
2012
The assessment of computationally derived protein ensembles in protein-ligand docking.
J. Cheminformatics, 2012
2011
J. Chem. Inf. Model., 2011
2010
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments.
J. Chem. Inf. Model., 2010
Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.
J. Comput. Aided Mol. Des., 2010
2008
2006
J. Web Semant., 2006
J. Chem. Inf. Model., 2006
Future Gener. Comput. Syst., 2006
Proceedings of the Provenance and Annotation of Data, 2006
2005
Prediction of Properties from Simulations: A Re-examination with Modern Statistical Methods.
J. Chem. Inf. Model., 2005
Proceedings of the 6th IEEE/ACM International Conference on Grid Computing (GRID 2005), 2005
2004
The parameterization and validation of generalized born models using the pairwise descreening approximation.
J. Comput. Chem., 2004
A Web / Grid Portal Implementation of BioSimGrid: A Biomolecular Simulation Database.
Proceedings of the International Conference on Information Technology: Coding and Computing (ITCC'04), 2004
2003
FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.
J. Comput. Chem., 2003
2002
2001
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model.
J. Comput. Chem., 2001
The configurational dependence of binding free energies: A Poisson-Boltzmann study of Neuraminidase inhibitors.
J. Comput. Aided Mol. Des., 2001
1999
Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.
J. Comput. Chem., 1999
Generation of OPLS-like charges from molecular electrostatic potential using restraints.
J. Comput. Chem., 1999
1995
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom.
J. Comput. Chem., 1995
J. Comput. Chem., 1995