17.
Effects of Water Placement on Predictions of Binding Affinities for p38 MAPalpha Kinase Inhibitors
Lucarelli, J. ; Michel, J. ; Tirado-Rives, J. ; Jorgensen W. L.
J. Chem. Theory Comput., in press, doi:10.1021/ct100504h
16.
A Remote Arene Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules
Zhang, A. X. ; Murelli, R. P. ; Barinka, C. ; Michel, J. ; Cocleaza, A. ; Jorgensen, W. L. ; Lubkowski, J. ; Spiegel, D. A.
J. Am. Chem. Soc., 132 (36), 12711 -12716, 2010 doi:10.1021/ja104591m
Chemical and Engineering News highlight,
Nature Chemical Biology research highlight,
Yale University Office of Public Affairs press release
15.
Rigorous free energy calculations in structure-based drug design
Michel, J. ; Foloppe, N. ; Essex, J. W.
Mol. Inf., 29, 570 - 578, 2010 doi:10.1002/minf.201000051
14.
Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
Michel, J. ; Essex, J. W.
J. Comput. Aided Mol. Des., 24 (8), 639 -658 2010 doi:10.1007/s10822-010-9363-3
13.
Bridged β3-Peptide Inhibitors of p53-hDM2 Complexation - Correlation Between Affinity and Cell Permeability
Bautista, A. D. ; Appelbaum, J. S. ; Craig, C. J. ; Michel, J. ; Schepartz, A.
J. Am. Chem. Soc., 132 (9), 2904 -2906, 2010 doi:10.1021/ja910715u
12.
Coarse-grain modelling of DMPC and DOPC lipid bilayers
Orsi, M. ; Michel, J. ; Essex, J. W.
J. Phys.: Condens. Matter, 22 (15), 155106, 2010 doi:10.1088/0953-8984/22/15/155106
11.
Chemical Control Over Immune Recognition: A Class of Antibody-Recruiting Small Molecules (ARMs) that Target Prostate Cancer
Murelli, R. P. ; Zhang, A. X. ; Michel, J. ; Jorgensen W. L. ; Spiegel, D. A.
J. Am. Chem. Soc., 131 (47), 17090 -17092, 2009 doi:10.1021/ja906844e
Other highlights in Drug Discovery News, Genetic Engineering & Biotechnology, Popular Science, R&D Magazine, e!Science News, Science Daily, Yale University Office of Public Affairs
10.
Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization
Michel, J. ; Tirado-Rives, J. ; Jorgensen W. L.
J. Am. Chem. Soc., 131 (42), 15403 -15411, 2009 doi:10.1021/ja906058w
9.
Prediction of the water content in protein binding sites
Michel, J. ; Tirado-Rives, J. ; Jorgensen W. L.
J. Phys. Chem. B,113 (40), 13337 -13346, 2009 doi:10.1021/jp9047456
8.
In silico improvement of β3-peptide inhibitors of p53•hDM2 and p53•hDMX
Michel, J. ; Harker, E. A. ; Tirado-Rives, J. ; Jorgensen W. L. ; Schepartz, A.
J. Am. Chem. Soc., 131 (18), 6356 -6357, 2009 doi:10.1021/ja901478e
7.
Hit identification and binding mode predictions by rigorous free energy simulations
Michel, J. ; Essex, J. W.
J. Med. Chem., 51 (21), 6654 -6664, 2008 doi:10.1021/jm800524s
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
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
T11.
Water in binding free energy calculations
Michel, J.
Free Energy Methods in Drug Design, Boston, United States of America, May 2010
T10.
Just add water: the prediction of the water content of binding sites
Michel, J. ; Tirado-Rives, J. ; Jorgensen, W. L.
238th ACS annual meeting, Washington DC, United States of America, August 2009
T9.
Computer aided design of novel inhibitors of the p53-hDM2(X) interactions
Michel, J. ; Ekkati, A. ; Harker, E. A. ; Tirado-Rives, J. ; Schepartz, A. ; Jorgensen, W. L.
238th ACS annual meeting, Washington DC, United States of America, August 2009
T8.
Just add water: the prediction of the water content of binding sites
Michel, J. ; Jorgensen, W. L.
3rd CCPB annual meeting, York, United Kingdom, January 2009
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
P6.
Water molecules in protein-ligand interactions: implications for drug design
Michel, J. ; Tirado-Rives, J. ; Lucarelli, J. ; Jorgensen, W. L.
Celebrating Computational Biology: A Tribute to Frank Blaney, Oxford, United Kingdom, September 2010
P5.
Studies towards the discovery of small molecules that disrupt the VHL:HIF-1a interaction
Ciulli, A. ; Michel, J. ; Crews, C. M.
Biochemical Society Focused Meeting: Experimental approaches to protein-protein interactions, Sheffield, United Kingdom, January 2010
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.
ProtoMS2.2 : A Fortran program for Monte Carlo simulations of
chemical systems
Woods, C. J ; Michel, J. 2002-2009