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Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments
Authors:Lokendra Poudel  Amy M. Wen  Roger H. French  V. Adrian Parsegian  Rudolf Podgornik  Nicole F. Steinmetz  Prof. Wai‐Yim Ching
Affiliation:1. Department of Physics and Astronomy, University of Missouri‐Kansas City, Kansas City, MO 64110 (USA);2. Department of Biomedical Engineering, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (USA);3. Department of Radiology, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (USA);4. Department of Materials Science and Engineering, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106 (USA);5. Department of Physics, University of Massachusetts, Amherst, Massachusetts 01003 (USA);6. Department of Theoretical Physics, J. Stefan Institut, SI‐1000 Ljubljana (Slovenia);7. Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, SI‐1000 Ljubljana (Slovenia);8. Department of Macromolecular Science and Engineering, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106, USA
Abstract:
Keywords:ab initio calculations  DNA  electronic structure  intercalations  solvent effects
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