Jonathan W Essex - Citegraph

Author Info

Name	Affiliation	Papers
JONATHAN W ESSEX	Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England	35
Collaborators	Citations	PageRank
95	252	36.03
Referers	Referees	References
814	440	157

Search Limit

100814

Publications (35 rows)

Collaborators (95 rows)

Referers (100 rows)

Referees (100 rows)

Title	Citations	PageRank	Year
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	0	0.34	2022
Paramol: A Package For Automatic Parameterization Of Molecular Mechanics Force Fields	1	0.39	2021
The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?	0	0.34	2020
Bridge: An Open Platform For Reproducible High-Throughput Free Energy Simulations	0	0.34	2020
ProtoCaller: Robust Automation of Binding Free Energy Calculations.	1	0.35	2020
Grand: A Python Module For Grand Canonical Water Sampling In Openmm	1	0.41	2020
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.	0	0.34	2017
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories.	1	0.37	2017
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.	0	0.34	2016
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.	0	0.34	2014
Strategies to Calculate Water Binding Free Energies in Protein-Ligand Complexes.	5	0.52	2014
How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening.	0	0.34	2013
Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study.	0	0.34	2013
The assessment of computationally derived protein ensembles in protein-ligand docking.	0	0.34	2012
Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins.	8	0.61	2011
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments.	25	1.29	2010
Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.	37	1.93	2010
e-Malaria: the schools Malaria project	0	0.34	2008
Visualizing The Repeat Structure Of Genomic Sequences	1	0.36	2008
CombeChem: a case study in provenance and annotation using the semantic web	14	0.77	2006
BioSimGrid: grid-enabled biomolecular simulation data storage and analysis	18	1.04	2006
A Computer-Aided Drug Discovery System for Chemistry Teaching.	2	0.39	2006
Bringing Chemical Data onto the Semantic Web.	14	0.89	2006
The Semantic Grid and chemistry: Experiences with CombeChem	11	0.95	2006
A Semantic Datagrid for Combinatorial Chemistry	8	1.45	2005
Prediction of Properties from Simulations: A Re-examination with Modern Statistical Methods	0	0.34	2005
The parameterization and validation of generalized born models using the pairwise descreening approximation.	2	0.46	2004
FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.	14	2.11	2003
A review of protein-small molecule docking methods.	76	14.87	2002
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model	3	0.51	2001
The configurational dependence of binding free energies: A Poisson–Boltzmann study of Neuraminidase inhibitors	0	0.34	2001
Generation of OPLS-like charges from molecular electrostatic potential using restraints	2	0.53	1999
Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.	1	0.39	1999
An Empirical Boundary Potential for Water Droplet Simulations	5	0.88	1995
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom	2	0.51	1995