Computing Conformational Free Energy Differences in Explicit Solvent: An Efficient Thermodynamic Cycle using an Auxiliary Potential and a Free Energy Functional Constructed from the End Points

Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simple...

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Bibliographic Details
Published in:J Comput Chem
Main Authors: Harris, Robert C., Deng, Nanjie, Levy, Ronald M., Ishizuka, Ryosuke, Matubayasi, Nobuyuki
Format: Artigo
Language:Inglês
Published: 2016
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5403615/
https://ncbi.nlm.nih.gov/pubmed/28008630
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24668
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