Enhancing the accuracy, the efficiency and the scope of free energy simulations

  • Rodinger T
  • Pomès R
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Abstract

Many different methods exist for computing free energy changes from molecular simulations. Recent advances have led to improvements in the theoretical framework underlying these calculations, as well as in the accuracy and sampling efficiency of the algorithms. Novel methods combining the advantages afforded by various existing approaches offer promising strategies and open up new perspectives to help elucidate the physical basis of important biological processes. © 2005 Elsevier Ltd. All rights reserved.

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Authors

  • Tomas Rodinger

  • Régis Pomès

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