Jonathan W Essex

发表

Quality Assurance for Biomolecular Simulations.

Kaihsu Tai, Muan Hong Ng, Steven J. Johnston, 2006, Journal of chemical theory and computation.

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Jonathan W Essex, Chris-Kriton Skylaris, Jacek Dziedzic, 2020, J. Chem. Inf. Model..

Advanced Potential Energy Surfaces for Molecular Simulation.

Jonathan W Essex, Qiao Zeng, Jay W Ponder, 2016, The journal of physical chemistry. B.

ProtoCaller: Robust Automation of Binding Free Energy Calculations

Jonathan W Essex, Christopher B. Barnett, Tharindu Senapathi, 2020, J. Chem. Inf. Model..

Grid computing and biomolecular simulation

Kaihsu Tai, Muan Hong Ng, Steven J. Johnston, 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations

Jonathan W Essex, Christopher B. Barnett, Tharindu Senapathi, 2020, J. Chem. Inf. Model..

Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?

Julien Michel, Jonathan W Essex, Marcel L Verdonk, 2006, Journal of medicinal chemistry.

Grid-based dynamic electronic publication: a case study using combined experiment and simulation studies of crown ethers at the air/water interface

Jonathan W Essex, Jeremy G Frey, Jamie M. Robinson, 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Assessment of nonequilibrium free energy methods.

Jonathan W Essex, Benjamin P Cossins, Sebastien Foucher, 2009, The journal of physical chemistry. B.

Coarse-grain modelling of DMPC and DOPC lipid bilayers

Julien Michel, Jonathan W Essex, Mario Orsi, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Jonathan W Essex, Chris-Kriton Skylaris, Christofer S Tautermann, 2013, The journal of physical chemistry. B.

Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory.

Christopher J. Woods, Jonathan W Essex, Simon J Coles, 2002, Journal of the American Chemical Society.

Direct validation of the single step classical to quantum free energy perturbation.

Jonathan W Essex, Chris-Kriton Skylaris, J. Essex, 2015, The journal of physical chemistry. B.

The parameterization and validation of generalized born models using the pairwise descreening approximation

Julien Michel, Jonathan W Essex, Richard D. Taylor, 2004, J. Comput. Chem..

Permeability of small molecules through a lipid bilayer: a multiscale simulation study.

Jonathan W Essex, Mario Orsi, J. Essex, 2009, The journal of physical chemistry. B.

A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations.

Julien Michel, Jonathan W Essex, Frank R Beierlein, 2011, The journal of physical chemistry. B.

Evaluating Parametrization Protocols for Hydration Free Energy Calculations with the AMOEBA Polarizable Force Field.

Jonathan W Essex, Richard T Bradshaw, J. Essex, 2016, Journal of chemical theory and computation.

Classification of water molecules in protein binding sites.

Caterina Barillari, Jonathan W Essex, Russell Viner, 2007, Journal of the American Chemical Society.

A simple and transferable all-atom/coarse-grained hybrid model to study membrane processes.

Jonathan W Essex, Samuel Genheden, J. Essex, 2015, Journal of chemical theory and computation.

Study of the Conformational Dynamics of the Catalytic Loop of WT and G140A/G149A HIV-1 Integrase Core Domain Using Reversible Digitally Filtered Molecular Dynamics.

Jonathan W Essex, Sarah L. Williams, J. Essex, 2009, Journal of chemical theory and computation.

Non-commercial Research and Educational Use including without Limitation Use in Instruction at Your Institution, Sending It to Specific Colleagues That You Know, and Providing a Copy to Your Institution's Administrator. All Other Uses, Reproduction and Distribution, including without Limitation Comm

Stuart Murdock, Kaihsu Tai, Muan Hong Ng, 2022 .

Protein-Ligand Complexes: Computation of the Relative Free Energy of Different Scaffolds and Binding Modes.

Julien Michel, Jonathan W Essex, Marcel L Verdonk, 2007, Journal of chemical theory and computation.

Parametrization of Reversible Digitally Filtered Molecular Dynamics Simulations.

Jonathan W Essex, Colin M Edge, Adrian P Wiley, 2005, Journal of chemical theory and computation.

A quantitative coarse-grain model for lipid bilayers.

Jonathan W Essex, Mario Orsi, David Y. Haubertin, 2008, The journal of physical chemistry. B.

Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations.

Julien Michel, Jonathan W Essex, Mario Orsi, 2008, The journal of physical chemistry. B.

Protein-ligand binding affinity by nonequilibrium free energy methods.

Jonathan W Essex, Benjamin P Cossins, Sebastien Foucher, 2008, The journal of physical chemistry. B.

Efficient Generalized Born Models for Monte Carlo Simulations.

Julien Michel, Jonathan W Essex, Richard D. Taylor, 2006, Journal of chemical theory and computation.

BioSimGrid: towards a worldwide repository for biomolecular simulations.

Stuart Murdock, Kaihsu Tai, Muan Hong Ng, 2004, Organic & biomolecular chemistry.

Conformational Motions of HIV-1 Protease Identified Using Reversible Digitally Filtered Molecular Dynamics.

Jonathan W Essex, Sarah L Williams, Adrian P Wiley, 2009, Journal of chemical theory and computation.

Water Sites, Networks, And Free Energies with Grand Canonical Monte Carlo.

Gregory A Ross, Jonathan W Essex, Michael S Bodnarchuk, 2015, Journal of the American Chemical Society.