Difference between revisions of "Free Energy References"

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== 2007 ==
 
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* [[JWestergrenJPhysChemB2007a]] Jan Westergren, Lennart Lindfors, Tobias Höglund, Kai Lüder, Sture Nordholm, and Roland Kjellander. "In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration". J. Phys. Chem. B. ASAP article (2007). [http://dx.doi.org/10.1021/jp064220w Abstract]
 
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* [[KLuderJPhysChemB2007a]] Kai Lüder, Lennart Lindfors, Jan Westergren, Sture Nordholm, and Roland Kjellander. "In Silico Prediction of Drug Solubility: 2. Free Energy of Solvation in Pure Melts". J. Phys. Chem. B. ASAP article (2007). [http://dx.doi.org/10.1021/jp0642239 Abstract]
 
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* [[JChangJPhysChemB2007a]] Jaeeon Chang, Abraham Lenhoff, and Stanley I. Sandler. "Solvation free energy of amino acids and side-chain analogues", J. Phys. Chem. B. ASAP article (2007). [http://dx.doi.org/10.1021/jp0620163 Abstract]
 
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* [[BZagrovicJChemTheoryComput2007a]] Bojan Zagrovic and Wilfred F. van Gunsteren. "Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic Ligands". JCTC 3, 301-311 (2007). [http://dx.doi.org/10.1021/ct600322d Abstract]
 
  
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[[ TRodingerCurrOpinStructBio2005a | Tom Rodinger and Regis Pomes, "Enhancing the accuracy, the efficiency and the scope of free energy simulations"]]
 
  
 
== 2006 ==
 
== 2006 ==

Revision as of 10:15, 18 October 2007

This is a list of free energy categories. Select the category, and add any references. You will need to log in (create an account) to be able to add to this page, but otherwise it is publicly editable.

To add a reference, and list authors, titles, and journal information. Papers that have not yet appeared in print editions are fine, as long as you can provide a link to an online version of the article through the journal site. As far as possible please follow the formatting of existing references.

To name the paper uniquely, name it {FirstAuthorName}{JournalAbbreviation}{Year}{letter} where the 'letter' is a,b,c, and so forth, noting duplicates. So M. R. Shirts and V. S. Pande, J. Chem. Phys. from 2005 becomes MRShirtsJChemPhys2005a.

If you are not sure of the journal abbreviation, you can look it up here

Category:Free Energy Reviews

Category:Solvation Free Energy Calculations

Category:Binding Free Energy Calculations

Category:Papers By Author

Papers by Year



2006

  • David L. Mobley, John D. Chodera, and Ken A. Dill. "On the use of orientational restraints and symmetry corrections in alchemical free energy calculations". J. Chem. Phys. 125, 084902 (2006). Abstract.
  • Guha Jayachandra, Michael R. Shirts, Sanghyun Park and Vijay S. Pande. "Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics". J. Chem. Phys. 125, 084901 (2006). Abstract.

2005

  • Philip W. Fowler, Shantenu Jha and Peter V. Coveney. "Grid-based steered thermodynamic integration accelerates the calculation of binding free energies". Phil. Trans. R. Soc. A (2005) 363, 1999–2015. Abstract
  • Christophe Chipot, Xavier Rozanska, and Surjit B. Dixit. "Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein". Journal of Computer-Aided Molecular Design (2005) 19: 765–770. Abstract
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