Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

DNA Medicine & Life Sciences
Molecules Chemical Compounds
Molecular dynamics Chemical Compounds
Hydrogen bonds Chemical Compounds
Conformations Chemical Compounds
Proteins Chemical Compounds
Benzo(a)pyrene Medicine & Life Sciences
Crystals Chemical Compounds

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Profiles

No photo of Paramjit Arora

Paramjit Arora

Person: Tenured/tenure track faculty

19932018
No photo of Zlatko Bacic

Zlatko Bacic

Person: Tenured/tenure track faculty

19802019
No photo of Daniela Buccella

Daniela Buccella

Person: Tenured/tenure track faculty

20062018

Research Output 1960 2019

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

Zelovich, T., Long, Z., Hickner, M., Paddison, S. J., Bae, C. & Tuckerman, M., Feb 28 2019, In : Journal of Physical Chemistry C. 123, 8, p. 4638-4653 16 p.

Research output: Contribution to journalArticle

hydroxides
Anions
Molecular dynamics
Ion exchange
Negative ions
entropy
Free energy
Permittivity
Entropy
Proteins

A Fragment Quantum Mechanical Method for Metalloproteins

Xu, M., He, X., Zhu, T. & Zhang, J., Jan 1 2019, (Accepted/In press) In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

Metalloproteins
Potential energy
potential energy
fragments
Structural optimization