Jonathan W. Essex

According to our database1, Jonathan W. Essex
  • authored at least 30 papers between 1995 and 2017.
  • has a "Dijkstra number"2 of five.

Timeline

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PhD thesis 
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Bibliography

2017
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.
Journal of Chemical Information and Modeling, 2017

PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories.
Journal of Chemical Information and Modeling, 2017

2016
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.
Journal of Computational Chemistry, 2016

All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
Journal of Computer-Aided Molecular Design, 2016

2014
Strategies to Calculate Water Binding Free Energies in Protein-Ligand Complexes.
Journal of Chemical Information and Modeling, 2014

Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
Journal of Computer-Aided Molecular Design, 2014

2013
Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study.
Journal of Chemical Information and Modeling, 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
Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins.
Journal of Chemical Information and Modeling, 2011

2010
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments.
Journal of Chemical Information and Modeling, 2010

Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.
Journal of Computer-Aided Molecular Design, 2010

2008
e-Malaria: the schools Malaria project.
Concurrency and Computation: Practice and Experience, 2008

Visualizing the Repeat Structure of Genomic Sequences.
Complex Systems, 2008

2006
The Semantic Grid and chemistry: Experiences with CombeChem.
J. Web Sem., 2006

Bringing Chemical Data onto the Semantic Web.
Journal of Chemical Information and Modeling, 2006

A Computer-Aided Drug Discovery System for Chemistry Teaching.
Journal of Chemical Information and Modeling, 2006

BioSimGrid: Grid-enabled biomolecular simulation data storage and analysis.
Future Generation Comp. Syst., 2006

CombeChem: A Case Study in Provenance and Annotation Using the Semantic Web.
Proceedings of the Provenance and Annotation of Data, 2006

2005
Prediction of Properties from Simulations: A Re-examination with Modern Statistical Methods.
Journal of Chemical Information and Modeling, 2005

A semantic datagrid for combinatorial chemistry.
Proceedings of the 6th IEEE/ACM International Conference on Grid Computing (GRID 2005), 2005

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.
Journal of Computational Chemistry, 2003

2002
A review of protein-small molecule docking methods.
Journal of Computer-Aided Molecular Design, 2002

2001
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model.
Journal of Computational Chemistry, 2001

The configurational dependence of binding free energies: A Poisson-Boltzmann study of Neuraminidase inhibitors.
Journal of Computer-Aided Molecular Design, 2001

1999
Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.
Journal of Computational Chemistry, 1999

Generation of OPLS-like charges from molecular electrostatic potential using restraints.
Journal of Computational Chemistry, 1999

1995
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom.
Journal of Computational Chemistry, 1995

An Empirical Boundary Potential for Water Droplet Simulations.
Journal of Computational Chemistry, 1995


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