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Adrian E. Roitberg
Researcher at University of Florida
Publications - 216
Citations - 23196
Adrian E. Roitberg is an academic researcher from University of Florida. The author has contributed to research in topics: Molecular dynamics & Excited state. The author has an hindex of 54, co-authored 205 publications receiving 18991 citations. Previous affiliations of Adrian E. Roitberg include University of California, San Diego & Facultad de Ciencias Exactas y Naturales.
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Smaller and Faster: The 20-Residue Trp-Cage Protein Folds in 4 μs
TL;DR: This work has used laser temperature jump spectroscopy to measure the folding speed of the 20-residue Trp-cage, the smallest polypeptide known to exhibit truly cooperative folding behavior, with a folding speed that exceeds contact-order predictions and approaches anticipated diffusional “speed limits” for protein folding.
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Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
TL;DR: In this paper, the current vs voltage curves of a mesoscopic device consisting of two electrodes and a molecular wire were studied at the Hartree-Fock level with electron repulsion.
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Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives
TL;DR: A series of azobenzenes was studied using ab initio methods to determine the substituent effects on the isomerization pathways, and it is postulate that after n --> pi (S(1) <-- S(0)) excitation, the rotation mechanism dominates.
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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
Tai-Sung Lee,David S. Cerutti,Daniel J. Mermelstein,Charles Y. Lin,Scott LeGrand,Timothy J. Giese,Adrian E. Roitberg,David A. Case,Ross C. Walker,Darrin M. York +9 more
TL;DR: Progress is reported in graphics processing unit (GPU)-accelerated molecular dynamics and free energy methods in Amber, including free energy perturbation and thermodynamic integration methods with support for nonlinear soft-core potential and parameter interpolation transformation pathways.
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Coherent electron transport through an azobenzene molecule: a light-driven molecular switch.
TL;DR: A first-principles computational approach is applied to study a light-sensitive molecular switch that can convert between a trans and a cis configuration upon photoexcitation and finds that the conductance of the two isomers varies dramatically.