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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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Molecular wire interconnects: Chemical structural control, resonant tunneling and length dependence
Mathieu Kemp,Mathieu Kemp,Vladimiro Mujica,Vladimiro Mujica,Adrian E. Roitberg,Adrian E. Roitberg,Mark A. Ratner +6 more
TL;DR: This work discusses several aspects of the linear and nonlinear conductance of molecular wire interconnects, including energy dependence of molecular conductance, resonant tunneling behavior, control of conductance by molecular structure and geometry, length dependence including the tunneling regime energetics.
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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field
TL;DR: In this article , the authors presented a methodology to obtain Lennard-Jones parameters for cysteine and selenocysteine in different physiologically relevant oxidation and protonation states.
Posted Content
Redox Potential Replica Exchange Molecular Dynamics at Constant pH in AMBER: Implementation, Validation and Application
TL;DR: The implemented discrete reduction and protonation states methods allow one to make standard redox potential (Eo) predictions with the same easiness and accuracy as pKa predictions using the CpHMD and pH-REMD methods currently available on AMBER.
Posted Content
Multidimensional Replica Exchange simulations for Efficient constant pH and Redox Potential Molecular Dynamics
TL;DR: In this paper, the authors report the implementation, also available with GPU-accelerated code, of pH and redox potential (E) as options for multidimensional REMD simulations in AMBER.
Journal ArticleDOI
Anticancer Agents Derived from Cyclic Thiosulfonates: Structure‐Reactivity and Structure‐Activity Relationships
Amanda Franceschini Ghilardi,Elham Yaaghubi,Renan B. Ferreira,Mary E. Law,Yinuo Yang,Bradley J. Davis,Christopher M. Schilson,Ion Ghiviriga,Adrian E. Roitberg,Brian K. Law,Ronald K. Castellano +10 more
TL;DR: Reported are structure‐property‐function relationships associated with a class of cyclic thiosulfonate molecules—disulfide‐bond disrupting agents (DDAs)—with the ability to downregulate the Epidermal Growth Factor Receptor (HER) family in parallel and selectively induce apoptosis of EGFR+ or HER2+ breast cancer cells.