Research Output per year
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.
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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
Network
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Research Output 2001 2018
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 journal › Article
Free energy
Solvation
Linear Models
free energy
solvation
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, a49Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
Molecular dynamics
Trajectories
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 journal › Article
Force Field
Molecular Dynamics Simulation
Repository
Molecular dynamics
Drugs
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 journal › Article
Dissection
Facings
Membrane Transport Proteins
Mass spectrometry
Cysteine
31
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 journal › Article
Sodium-Hydrogen Antiporter
Molecular Structure
Elevators and Escalators
Ions
Glutamate Plasma Membrane Transport Proteins
Projects 2012 2019
CIF21 DIBBs: Middleware and High Performance Analytics Libraries for Scalable Data Science
National Science Foundation (NSF)
6/1/15 → 9/30/19
Project: Research project
Middleware
Molecular dynamics
Lead
Trajectories
Big data
Leadership Class Scientific Engineering Computing: Breaking Through the Limits ("Blue Waters Project")
National Science Foundation (NSF)
9/1/16 → 8/31/17
Project: Research project
Molecular Mechanisms of Secondary Active Transporters
HHS-NIH: National Inst of General Medical Sciences (NIGMS)
7/1/16 → 3/31/19
Project: Research project
YR 4: Pilot Projects: Beyond Center - A Center for the Convergence of Physical Science and Cancer Biology
Davies, P., Levitus, M. & Beckstein, O.
HHS-NIH: National Cancer Institute (NCI)
9/1/12 → 8/31/13
Project: Research project