"Are Automated Molecular Dynamics Simulations and Binding Free Energy ..."

Eva Stjernschantz et al. (2006)

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DOI: 10.1021/CI0601214

access: closed

type: Journal Article

metadata version: 2020-03-06

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Eva Stjernschantz, John Marelius, Carmen Medina, Micael Jacobsson, Nico P. E. Vermeulen, Chris Oostenbrink:
Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method. J. Chem. Inf. Model. 46(5): 1972-1983 (2006)

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