Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis
Chapter 6: Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations
Published:16 Nov 2016
Jens Smiatek, Niels Hansen, Johannes Kästner, 2016. "Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations", Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Inaki Tunon, Vicent Moliner
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Over the last three decades, the development of free energy methods and rare event sampling techniques for biomolecular simulations has grown enormously. This can be mostly rationalised by the significant increase of computational power and the development of meaningful simulation approaches which allows a reasonable analysis of protein and enzyme properties. Nowadays, the detection of stable protein or complex conformations, reaction pathways and important intermediate structures by the study of free energy landscapes and rare event sampling techniques has become a standard approach in computational biosciences. Combined with experimental structure data, ab initio or atomistic molecular dynamics (MD) simulations often...