traken.chem.yale.edu
William L. Jorgensen Research Group - Welcome to the Jorgensen LabStudies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
http://traken.chem.yale.edu/
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
http://traken.chem.yale.edu/
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William L. Jorgensen Research Group - Welcome to the Jorgensen Lab | traken.chem.yale.edu Reviews
https://traken.chem.yale.edu
Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
traken.chem.yale.edu
William L. Jorgensen Research Group - Jorgensen Symposium - 30 Years in the Trenches
http://traken.chem.yale.edu/symposium.html
William L. Jorgensen Research Group. Jorgensen Symposium - 30 Years in the Trenches. Sterling Chemistry Laboratory (SCL). 225 Prospect St, Rooms 110 and 160. New Haven, CT. Detailed directions to SCL. For the poster program, see the Book of abstracts. PDF, 291 KB) Poster program updated on April 20th. FRIDAY, April 29, 2005 (SCL-110). William L. Jorgensen. Session Chair: Jeffry Madura. Software, Hardware and Humanware: Evolution, Co-Evolution and Convolution. From Quantum Chemistry to Atomic Energy.
William L. Jorgensen Research Group - Publications
http://traken.chem.yale.edu/publications.html
William L. Jorgensen Research Group. Structural and Energetic Predictions for Simple Hydrocarbons from the NDDO and CNDO Semiempirical Molecular Orbital Methods. R B Davidson, W. L. Jorgensen, and L. C. Allen. J Am Chem. Soc. Http:/ pubs.acs.org/cgi-bin/sample.cgi/jacsat/1970/92/i04/pdf/ja00707a001.pdf. Charge Distribution Characteristics of Attractive Dominant Barriers. W L Jorgensen and L. C. Allen. Chem Phys. Letts. Charge Density Analysis of Rotational Barriers. W L Jorgensen and L. C. Allen. Compute...
William L. Jorgensen Research Group - Important links
http://traken.chem.yale.edu/links.html
William L. Jorgensen Research Group. Journal of Chemical Theory and Computation. Journal of Chemical Information and Modeling. Journal of Computational Chemistry. Journal of the American Chemical Society. Journal of Chemical Physics. Journal of Physical Chemistry A. Journal of Physical Chemistry B. Journal of Medicinal Chemistry. Proceedings of the National Academy of Sciences of the United States of America. Bioorganic and Medicinal Chemistry Letters. Journal of Computer-Aided Molecular Design.
William L. Jorgensen Research Group - Software
http://traken.chem.yale.edu/software.html
William L. Jorgensen Research Group. The Jorgensen Research Group has developed several programs for research in computational chemistry and drug discovery. They are distributed commercialy by Cemcomco, LLC. And Schrödinger, Inc. BOSS User Manual (PDF, 2 MB). Jorgensen, W. L. Tirado-Rives, J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 1689-1700. doi:10.1002/jcc.20297. P v R Schleyer (editor-in-chief),John Wiley and Sons Ltd, Athens, USA, 1998.
William L. Jorgensen Research Group - OPLS-AA/M
http://traken.chem.yale.edu/oplsaam.html
William L. Jorgensen Research Group. Robertson, M. J. Tirado-Rives, J. Jorgensen, W. L. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field. J. Chem. Theory Comput. Doi:10.1021/acs.jctc.5b00356. W L Jorgensen Research Group. Dept of Chemistry, Yale University. New Haven, CT 06520-8107, USA. Design: Theresa M. Lyons.
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William L. Jorgensen Research Group - Welcome to the Jorgensen Lab
William L. Jorgensen Research Group. Welcome to the Jorgensen Lab. For many years, the Jorgensen Research Group has been at the forefront of computational chemistry and molecular design. Below is an outline of our progress:. QM studies of organic ions and ion-molecule complexes. MC for liquids, OPLS force field development. Solvent effects on conformational equilibria. Development of CAMEO for prediction of products of organic reactions. TIP3P and TIP4P water models. Free-energy profiles for S. 621-623&#...
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