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Fingerprint Weighted list of dominant concepts in the researcher's publications (titles and abstracts).

Free energy Chemical Compounds
Permeation Chemical Compounds
membranes Physics & Astronomy
Ions Chemical Compounds
free energy Physics & Astronomy
Water Chemical Compounds
Bins Chemical Compounds
ions Physics & Astronomy

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Research Output 2007 2019

An experimentally validated approach to calculate the blood-brain barrier permeability of small molecules

Wang, Y., Gallagher, E., Jorgensen, C., Troendle, E. P., Hu, D., Searson, P. C. & Ulmschneider, M. B., Dec 1 2019, In : Scientific reports. 9, 1, 6117.

Research output: Contribution to journalArticle

Open Access
Blood-Brain Barrier
Permeability
Temperature
Computer Simulation
Pharmaceutical Preparations

Finite-Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces

Zhang, H., Qiu, L. & Hu, D., Jan 1 2019, In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

Dimer
Finite Temperature
Saddlepoint
Dimers
Free energy
Permeation
Free energy
free energy
Ions
ions

Free Energy Calculations on the Water-Chain-Assisted and the Dehydration Mechanisms of Transmembrane Ion Permeation

Guan, X., Wei, D. Q. & Hu, D., Jan 1 2019, (Accepted/In press) In : Journal of chemical theory and computation.

Research output: Contribution to journalArticle

Dehydration
Permeation
dehydration
Free energy
free energy

Weighted least square analysis method for free energy calculations

Hu, D., Guan, X. & Wang, Y., Oct 30 2018, In : Journal of Computational Chemistry. 39, 28, p. 2397-2404 8 p.

Research output: Contribution to journalArticle

Weighted Least Squares
Bins
Free energy
Free Energy
Segmentation