6.
Prediction of partition coefficients by multiscale hybrid atomic level/coarse-grain simulations
Michel, J. ; Orsi, M. ; Essex, J. W.
J. Phys. Chem. B, 112 (3), 657 -660, 2008
doi:10.1021/jp076142y
5.
Protein-ligand complexes: computation of the relative free energy of different scaffolds and binding modes
Michel, J. ; Verdonk, M.L ; Essex, J. W.
J. Chem. Theory Comput., 3 (5), 1645 -1655, 2007
doi:10.1021/ct700081t
4.
Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?
Michel, J. ; Verdonk, M. L. ; Essex, J. W.
J. Med. Chem. , 49 (25), 7427 -7439, 2006
doi:10.1021/jm061021s
3.
The use of free energy simulations as scoring functions
Michel, J.
PhD thesis, University of Southampton, 2006 pdf (49MB)
2.
Efficient generalized Born models for Monte Carlo simulations
Michel, J. ; Taylor, R. D. ; Essex, J. W.
J. Chem. Theory Comput., 2 (3), 732 -739, 2006
doi:10.1021/ct600069r
1.
The parameterization and validation of generalized Born models using the pairwise descreening approximation
Michel, J. ; Taylor, R. D. ; Essex, J. W.
J. Comput. Chem., 25, 1760-1770, 2004
doi:10.1002/jcc.20105
T7.
Extending the scope of relative binding free energy calculations
Michel, J. ; Essex, J. W.
234th ACS annual meeting, Boston, United States of America, August 2007
T6.
Accurate coarse-grain modeling of biomembranes
Michel, J. ; Orsi, M. ; Sanderson, W. ; Essex J. W.
234th ACS annual meeting, Boston, United States of America, August 2007
T5.
Calculation of binding free energies by implicit and explicit solvent approaches
Michel, J. ; Taylor, R. D. ; Verdonk, M. L. ; Essex, J. W.
MGMS : Docking and Scoring in Structure Guided Drug Design, Southampton, United Kingdom, April 2006
T4.
Calculating free energies with fast implicit solvent models
Michel, J. ; Taylor, R. D. ; Verdonk, M. L. ; Essex, J. W.
231st ACS annual meeting, Atlanta, United States of America, March 2006
T3.
Developing fast implicit solvent models for efficient binding free energy calculations
Michel, J. ; Taylor, R. D. ; Essex, J. W.
South West Comp Chem Meeting,Southampton, United Kingdom, September 2005
T2.
The development of fast free energy calculation methods and their application to drug design
Michel, J. ; Taylor, R. D. ; Essex, J. W.
Biomolecular Simulations Congress, Bordeaux, France, September 2005
T1.
The use of free energy simulations as scoring functions
Michel, J. ; Taylor, R. D. ; Essex, J. W.
MGMS Young Modeller Forum, London, United Kingdom, December 2004
P4.
Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?
Michel, J. ; Verdonk, M. L. ; Essex, J. W.
MGMS Quantum Pharmacology: 30 years on, Oxford, United Kingdom, September 2006
P3.
Rigorous protein-ligand binding affinity predictions by implicit and explicit solvent simulations
Michel, J. ; Verdonk, M. L. ; Taylor, R. D. ; Essex, J. W.
NBCR Summer Institute, La Jolla, California, August 2006
P2.
The development of fast free energy calculation methods and their
application to drug design
Michel, J. ; Taylor, R. D. ; Essex, J. W.
International Biophysics Congress, Montpellier, France, August 2005
P1.
The development of accurate implicit solvent models for free energy simulations
Michel, J. ; Taylor, R. D. ; Essex, J. W.
School of Chemistry Poster Competition, Southampton, United Kingdom, October 2004
S1.
ProtoMS2.1 : A Fortran program for Monte Carlo simulations of
chemical systems
Woods, C. J ; Michel, J. 2002-2006