Calculated hydration free energies become less accurate with increases in molecular weight

Open Access

Peer-reviewed

Research Article

About the Authors

Stefan M. Ivanov

Roles Conceptualization, Data curation, Formal analysis, Visualization, Writing – original draft, Writing – review & editing

Affiliation Faculty of Pharmacy, Medical University of Sofia, Sofia, Bulgaria

The author has declared that no competing interests exist.

Free energy
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Rotors
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Simulation and modeling
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Molecular dynamics
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Thermodynamics
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Support vector machines
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Density
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Drug discovery
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