Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

Title
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 3, Pages 034105
Publisher
AIP Publishing
Online
2008-01-19
DOI
10.1063/1.2816557

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