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Guidelines for the analysis of free energy calculations |
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| Authors: | Klimovich Pavel V Shirts Michael R Mobley David L |
| Institution: | 1.Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, 147 Bison Modular, Irvine, CA, 92697, USA ;2.Department of Chemical Engineering, University of Virginia, Charlottesville, VA, 22094, USA ;3.Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, LA, 70148, USA ; |
| Abstract: | Journal of Computer-Aided Molecular Design - Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of... |
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