Research output per year
Research output per year
- 50 - 76 out of 76 results
Search results
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2012
Mechanisms of small-molecule binding to intrinsically disordered proteins
Cuchillo, R. & Michel, J., Oct 2012, In: Biochemical Society Transactions. 40, 5, p. 1004-1008 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc
Michel, J. & Cuchillo, R., 16 Jul 2012, In: PLoS ONE. 7, 7, p. - 13 p., e41070.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Targeting the von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules To Disrupt the VHL/HIF-1 alpha Interaction
Buckley, D. L., Van Molle, I., Gareiss, P. C., Tae, H. S., Michel, J., Noblin, D. J., Jorgensen, W. L., Ciulli, A. & Crews, C. M., 14 Mar 2012, In: Journal of the American Chemical Society. 134, 10, p. 4465-4468 4 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
2011
A Simple QM/MM Approach for Capturing Polarization Effects in Protein-Ligand Binding Free Energy Calculations
Beierlein, F. R., Michel, J. & Essex, J. W., 5 May 2011, In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 115, 17, p. 4911-4926 16 p.Research output: Contribution to journal › Article › peer-review
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2010
Effects of Water Placement on Predictions of Binding Affinities for p38 alpha MAP Kinase Inhibitors
Luccarelli, J., Michel, J., Tirado-Rives, J. & Jorgensen, W. L., Dec 2010, In: Journal of Chemical Theory and Computation. 6, 12, p. 3850-3856 7 p.Research output: Contribution to journal › Article › peer-review
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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., 15 Sept 2010, In: Journal of the American Chemical Society. 132, 36, p. 12711-12716 6 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Rigorous Free Energy Calculations in Structure-Based Drug Design
Michel, J., Foloppe, N. & Essex, J. W., Sept 2010, In: Molecular informatics. 29, 8-9, p. 570-578 9 p.Research output: Contribution to journal › Article › peer-review
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Water in protein binding sites: Consequences for ligand optimization
Michel, J., Tirado-Rives, J., Luccarelli, J. & Jorgensen, W. L., 22 Aug 2010, In: Abstracts of Papers - American Chemical Society, National Meeting. 240, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
Michel, J. & Essex, J. W., Aug 2010, In: Journal of computer-Aided molecular design. 24, 8, p. 639-658 20 p.Research output: Contribution to journal › Article › peer-review
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Coarse-grain modelling of DMPC and DOPC lipid bilayers
Orsi, M., Michel, J. & Essex, J. W., 21 Apr 2010, In: Journal of Physics: Condensed Matter. 22, 15, p. - 15 p., 155106.Research output: Contribution to journal › Article › peer-review
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Bridged beta(3)-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., 10 Mar 2010, In: Journal of the American Chemical Society. 132, 9, p. 2904-+ 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
2009
Chemical Control over Immune Recognition: A Class of Antibody-Recruiting Small Molecules That Target Prostate Cancer
Murelli, R. P., Zhang, A. X., Michel, J., Jorgensen, W. L. & Spiegel, D. A., 2 Dec 2009, In: Journal of the American Chemical Society. 131, 47, p. 17090–17092 5 p.Research output: Contribution to journal › Article › peer-review
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Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization
Michel, J., Tirado-Rives, J. & Jorgensen, W. L., 28 Oct 2009, In: Journal of the American Chemical Society. 131, 42, p. 15403-15411 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Prediction of the Water Content in Protein Binding Sites
Michel, J., Tirado-Rives, J. & Jorgensen, W. L., 8 Oct 2009, In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 113, 40, p. 13337-13346 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
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., 16 Aug 2009, In: Abstracts of Papers - American Chemical Society, National Meeting. 238, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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Just add water: The prediction of the water content of binding sites
Michel, J., Tirado-Rives, J. & Jorgensen, W. L., 16 Aug 2009, In: Abstracts of Papers - American Chemical Society, National Meeting. 238, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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In Silico Improvement of beta(3)-Peptide Inhibitors of p53 center dot hDM2 and p53 center dot hDMX
Michel, J., Harker, E. A., Tirado-Rives, J., Jorgensen, W. L. & Schepartz, A., 13 May 2009, In: Journal of the American Chemical Society. 131, 18, p. 6356–6357 3 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
2008
Hit Identification and Binding Mode Predictions by Rigorous Free Energy Simulations
Michel, J. & Essex, J. W., 13 Nov 2008, In: Journal of Medicinal Chemistry. 51, 21, p. 6654-6664 11 p.Research output: Contribution to journal › Article › peer-review
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Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations
Michel, J., Orsi, M. & Essex, J. W., 24 Jan 2008, In: Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry). 112, 3, p. 657-660 4 p.Research output: Contribution to journal › Article › peer-review
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2007
Accurate coarse-grain modeling of biomembranes
Michel, J., Orsi, M., Sanderson, W. & Essex, J. W., 19 Aug 2007, In: Abstracts of Papers - American Chemical Society, National Meeting. 234, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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COMP 496-Extending the scope of relative binding free energy calculations
Michel, J. & Essex, J. W., 19 Aug 2007, In: Abstracts of Papers - American Chemical Society, National Meeting. 234, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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Protein-ligand complexes: Computation of the relative free energy of different scaffolds and binding modes
Michel, J., Verdon, M. L. & Essex, J. W., 2007, In: Journal of Chemical Theory and Computation. 3, 5, p. 1645-1655 11 p.Research output: Contribution to journal › Article › peer-review
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2006
Protein-ligand binding affinity predictions by implicit solvent simulations: A tool for lead optimization?
Michel, J., Verdonk, M. L. & Essex, J. W., 14 Dec 2006, In: Journal of Medicinal Chemistry. 49, 25, p. 7427-7439 13 p.Research output: Contribution to journal › Article › peer-review
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Efficient generalized Born models for Monte Carlo simulations
Michel, J., Taylor, R. D. & Essex, J. W., May 2006, In: Journal of Chemical Theory and Computation. 2, 3, p. 732-739 8 p.Research output: Contribution to journal › Article › peer-review
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Calculating free energies with fast implicit solvent models
Michel, J., Taylor, R. D., Verdonk, M. L. & Essex, J. W., 26 Mar 2006, In: Abstracts of Papers - American Chemical Society, National Meeting. 231, p. - 1 p.Research output: Contribution to journal › Article › peer-review
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2004
The parameterization and validation of generalized born models using the pairwise descreening approximation
Michel, J., Taylor, R. D. & Essex, J. W., 15 Nov 2004, In: Journal of Computational Chemistry. 25, 14, p. 1760-1770 11 p.Research output: Contribution to journal › Article › peer-review