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Molecular Simulation Volume 42, 2016 - Issue 13: Free Energy Simulations
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Articles

QM/MM free energy simulations: recent progress and challenges

Xiya LuDepartment of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, USA.View further author information
,
Dong FangDepartment of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, USA.View further author information
,
Shingo ItoDepartment of Physics, Graduate School of Science, Nagoya University, Nagoya, Japan.View further author information
,
Yuko OkamotoDepartment of Physics, Graduate School of Science, Nagoya University, Nagoya, Japan.View further author information
,
Victor OvchinnikovDepartment of Chemistry and Chemical Biology, Harvard University, Boston, MA, USA.View further author information
&
Qiang CuiDepartment of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, USA.Correspondence[email protected]
View further author information
Pages 1056-1078 | Received 18 Nov 2015, Accepted 07 Dec 2015, Published online: 05 Jul 2016

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