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08-27-2011, 05:55 PM

For the past thirty annuals, the Jorgensen Research Group has been by the forefront of computational chemistry and molecular design. Below namely one profile of our progress: 1976-82QM studies of alphabetical ions & ion-molecule complexes
1978- MC for liquids, OPLS compel field development
1980- Solvent effects on conformational equilibria
1980-95Development of CAMEO for prophecy of products of alphabetical reactions
1983 TIP3P & TIP4P water models
1984 Free-energy silhouettes for SN2 reactions in solution
1985 1st FEP calculation: CH3CH3 --> CH3OH in water
1985- FEP for responses in solution (QM + MM), ΔGhyd, ion-pairing, pKas, log P, hydrophobic effects, etc.
1988-96Molecular recognition/organic host-guest complexes
1989 Secondary electrostatic effects for G-C, A-T, etc.
1987- MD and MC for proteins, denaturation, folding, enzymatic rxns
1996- FEP/MC for protein-ligand binding
1997- Full QM/MM for organic & enzymatic reactions
2000- Structure-based pill devise, ADME predictions
2001- Semiempirical molecular orbital means development
2003- FEP-guided design and synthesis of enzyme inhibitors Newest Publications
350. Limiting Cardiac Ischemic Injury by Augmenting the MIF-AMPK Signaling Cascade with a Novel Class of MIF Receptor Agonists..
Wang, J.; Yan, X.; Yeung, E.; Gandavadi, S.; Hare, A.; Du, X.; Leng, L.; Jorgensen, W. L.; Bucala, R.
Circulation 2010, 122, A15835.
349. Effects of Water Placement on Predictions of Binding Affinities for p38alpha MAP Kinase.
Luccarelli, J.; Michel,MBT Voi, J.; Tirado-Rives, J.; Jorgensen, W. L.
J. Chem. Theory Comput. 2010, 6, 3850-3856. doi:10.1021/ct100504h.
348. Receptor agonists of macrophage migration inhibitory factor.
Jorgensen, W. L.; Gandavadi, S.; Du, X.; Hare, A. A.; Trofimov, A.; Leng, L.; Bucala, R.
Bioorg. Med. Chem. Lett. 2010, 20, 7033-7036. doi:10.1016/j.bmcl.2010.09.118.
347. Synthesis and Evaluation of Selected Key Methyl Ether Derivatives of Vancomycin Aglycon.
Crane, C. M.; Pierce, J. G.; Leung,air force 1, S. F.; Tirado-Rives, J.; Jorgensen, W. L.; Boger, D. L.
J. Med. Chem. 2010, 53, 7229-7235. doi:10.1021/jm100946e.
346. E/Z Energetics as Molecular Modeling and Design.
Terhorst, J. P.; Jorgensen, W. L.
J. Chem. Theory Comput. 2010, 6, 2762-2769. doi:10.1021/ct1004017.
345. Pulled from a Protein's Embrace.
Jorgensen, W. L.
Nature 2010, 466, 42-43. doi:10.1038/466042a.
344. Optimization of N-benzyl-benzoxazol-2-ones as receptor rivals of macrophage migration inhibitory factor (MIF).
Hare, A. A.; Leng, L.; Gandavadi, S.; Du, X.; Cournia, Z.; Bucala, R.; Jorgensen, W. L.
Bioorg. Med. Chem. Lett. 2010,Kevin Durant Shoes, 20, 5811-5814. doi:10.1016/j.bmcl.2010.07.129.
343. A Remote Arene-Binding Site aboard Prostate Specific Membrane Antigen Revealed at 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. 2010, 132, 12711-12716. doi:10.1021/ja104591m.
For extra details approximately the characteristics of the research, please see the announcements sheet and the research sheet.
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Yale University
Department of Chemistry

08-27-2011, 05:55 PM	#1
czc3v6a8p Posts: n/a	mall\| Department of Chemistry For the past thirty annuals, the Jorgensen Research Group has been by the forefront of computational chemistry and molecular design. Below namely one profile of our progress: 1976-82QM studies of alphabetical ions & ion-molecule complexes 1978- MC for liquids, OPLS compel field development 1980- Solvent effects on conformational equilibria 1980-95Development of CAMEO for prophecy of products of alphabetical reactions 1983 TIP3P & TIP4P water models 1984 Free-energy silhouettes for SN2 reactions in solution 1985 1st FEP calculation: CH3CH3 --> CH3OH in water 1985- FEP for responses in solution (QM + MM), ΔGhyd, ion-pairing, pKas, log P, hydrophobic effects, etc. 1988-96Molecular recognition/organic host-guest complexes 1989 Secondary electrostatic effects for G-C, A-T, etc. 1987- MD and MC for proteins, denaturation, folding, enzymatic rxns 1996- FEP/MC for protein-ligand binding 1997- Full QM/MM for organic & enzymatic reactions 2000- Structure-based pill devise, ADME predictions 2001- Semiempirical molecular orbital means development 2003- FEP-guided design and synthesis of enzyme inhibitors Newest Publications 350. Limiting Cardiac Ischemic Injury by Augmenting the MIF-AMPK Signaling Cascade with a Novel Class of MIF Receptor Agonists.. Wang, J.; Yan, X.; Yeung, E.; Gandavadi, S.; Hare, A.; Du, X.; Leng, L.; Jorgensen, W. L.; Bucala, R. Circulation 2010, 122, A15835. 349. Effects of Water Placement on Predictions of Binding Affinities for p38alpha MAP Kinase. Luccarelli, J.; Michel,MBT Voi, J.; Tirado-Rives, J.; Jorgensen, W. L. J. Chem. Theory Comput. 2010, 6, 3850-3856. doi:10.1021/ct100504h. 348. Receptor agonists of macrophage migration inhibitory factor. Jorgensen, W. L.; Gandavadi, S.; Du, X.; Hare, A. A.; Trofimov, A.; Leng, L.; Bucala, R. Bioorg. Med. Chem. Lett. 2010, 20, 7033-7036. doi:10.1016/j.bmcl.2010.09.118. 347. Synthesis and Evaluation of Selected Key Methyl Ether Derivatives of Vancomycin Aglycon. Crane, C. M.; Pierce, J. G.; Leung,air force 1, S. F.; Tirado-Rives, J.; Jorgensen, W. L.; Boger, D. L. J. Med. Chem. 2010, 53, 7229-7235. doi:10.1021/jm100946e. 346. E/Z Energetics as Molecular Modeling and Design. Terhorst, J. P.; Jorgensen, W. L. J. Chem. Theory Comput. 2010, 6, 2762-2769. doi:10.1021/ct1004017. 345. Pulled from a Protein's Embrace. Jorgensen, W. L. Nature 2010, 466, 42-43. doi:10.1038/466042a. 344. Optimization of N-benzyl-benzoxazol-2-ones as receptor rivals of macrophage migration inhibitory factor (MIF). Hare, A. A.; Leng, L.; Gandavadi, S.; Du, X.; Cournia, Z.; Bucala, R.; Jorgensen, W. L. Bioorg. Med. Chem. Lett. 2010,Kevin Durant Shoes, 20, 5811-5814. doi:10.1016/j.bmcl.2010.07.129. 343. A Remote Arene-Binding Site aboard Prostate Specific Membrane Antigen Revealed at 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. 2010, 132, 12711-12716. doi:10.1021/ja104591m. For extra details approximately the characteristics of the research, please see the announcements sheet and the research sheet. --> Yale University Department of Chemistry

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