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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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Energy transfer in the nanostar: the role of coulombic coupling and dynamics.
TL;DR: The rate constants obtained with the TDC are extremely sensitive to the phenyl group rotation, whereas the constants computed with the Förster model and the IDA are not, and the temperature dependence of the rate constant for energy transfer is predicted.
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Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers.
TL;DR: A unique vibrational mode localized on the S(n) state that significantly matches with the corresponding nonadiabatic coupling vector d(n,(n-1) and it is seen mainly during the electronic transitions.
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Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy.
Morgan Lawrenz,Jeff Wereszczynski,Rommie E. Amaro,Ross C. Walker,Adrian E. Roitberg,J. Andrew McCammon +5 more
TL;DR: Molecular dynamics simulations of calcium‐bound and calcium‐free N1 complexes with the inhibitor oseltamivir are reported to give structural insight into calcium stabilization of key framework residues, including Y347, which is implicated as an important N1 residue that can “clamp” the ligand into a favorable binding pose.
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Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations.
Johan F. Galindo,Evrim Atas,Aysun Altan,Daniel G. Kuroda,Sebastian Fernandez-Alberti,Sergei Tretiak,Adrian E. Roitberg,Valeria D. Kleiman +7 more
TL;DR: This work provides a long-awaited consistent experiment-theoretical description of excited-state dynamics in organic conjugate dendrimers with atomistic resolution, a phenomenon expected to universally appear in a variety of synthetic conjugated materials.
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NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.
Walter Malone,Benjamin Nebgen,Alexander J. White,Yu Zhang,Huajing Song,Josiah A. Bjorgaard,Andrew E. Sifain,Beatriz Rodriguez-Hernandez,Victor M. Freixas,Sebastian Fernandez-Alberti,Adrian E. Roitberg,Tammie Nelson,Sergei Tretiak +12 more
TL;DR: The primary intent behind the NEXMD was to simulate nonadiabatic molecular dynamics, but the code can also perform geometry optimizations, adiabatic excited state dynamics, and single-point calculations all in vacuum or in a simulated solvent.