• 2856 Citations
  • 22 h-Index
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Fingerprint Fingerprint is based on mining the text of the experts' scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Molecular Dynamics Simulation Medicine & Life Sciences
Molecular dynamics Chemical Compounds
Ion Channels Medicine & Life Sciences
Ions Medicine & Life Sciences
Computer simulation Chemical Compounds
Free energy Chemical Compounds
Sodium-Hydrogen Antiporter Medicine & Life Sciences
Nanopores Medicine & Life Sciences

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Research Output 2001 2018

  • 2856 Citations
  • 22 h-Index
  • 45 Article
  • 1 Chapter
  • 1 Conference contribution
1 Citation (Scopus)

SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies

Selwa, E., Kenney, I. M., Beckstein, O. & Iorga, B. I., Jan 1 2018, (Accepted/In press) In : Journal of Computer-Aided Molecular Design.

Research output: Contribution to journalArticle

Free energy
Linear Models
free energy

Task-parallel analysis of molecular dynamics trajectories

Paraskevakos, I., Chantzialexiou, G., Luckow, A., Cheatham, T. E., Khoshlessan, M., Beckstein, O., Fox, G. C. & Jha, S., Aug 13 2018, Proceedings of the 47th International Conference on Parallel Processing, ICPP 2018. Association for Computing Machinery, a49

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Molecular dynamics
Electric sparks
Optimal systems
Computer simulation
2 Citations (Scopus)

Ligandbook: An online repository for small and drug-like molecule force field parameters

Domański, J., Beckstein, O. & Iorga, B. I., Jun 1 2017, In : Bioinformatics. 33, 11, p. 1747-1749 3 p.

Research output: Contribution to journalArticle

Force Field
Molecular Dynamics Simulation
Molecular dynamics
4 Citations (Scopus)

Topological Dissection of the Membrane Transport Protein Mhp1 Derived from Cysteine Accessibility and Mass Spectrometry

Calabrese, A. N., Jackson, S. M., Jones, L. N., Beckstein, O., Heinkel, F., Gsponer, J., Sharples, D., Sans, M., Kokkinidou, M., Pearson, A. R., Radford, S. E., Ashcroft, A. E. & Henderson, P. J. F., Sep 5 2017, In : Analytical Chemistry. 89, 17, p. 8844-8852 9 p.

Research output: Contribution to journalArticle

Membrane Transport Proteins
Mass spectrometry
32 Citations (Scopus)

Crystal structures reveal the molecular basis of ion translocation in sodium/proton antiporters

Coincon, M., Uzdavinys, P., Nji, E., Dotson, D. L., Winkelmann, I., Abdul-Hussein, S., Cameron, A. D., Beckstein, O. & Drew, D., Mar 1 2016, In : Nature Structural and Molecular Biology. 23, 3, p. 248-255 8 p.

Research output: Contribution to journalArticle

Sodium-Hydrogen Antiporter
Molecular Structure
Elevators and Escalators
Glutamate Plasma Membrane Transport Proteins

Projects 2015 2022