Alchemical Free Energy Calculations Ready for Prime Time

Alchemical Free Energy Calculations Ready for Prime Time  

Michael R. Shirts, David L. Mobley and John D. Chodera  

The ability to rapidly and accurately calculate free energy changes in complex biochemical systems would make possible the computational design of new 

Department of Chemistry, Columbia University, New York, NY 10027, USA. E-mail michael.shirts columbia.edu Department of Pharmaceutical Chemistry, University of California, San Francisco, CA 94143, USA. E-mail dmob ley gmail. co m 

Department of Chemistry, Stanford University, Stanford, CA 94305, USA. E-mail jchodera gmail.com Corresponding author. 

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