Polarizable Potential Model for Molecular Simulation
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論文 (31件):
Setsuko Nakagawa, Akihiro Kimura, Yuko Okamoto. Polarizable Molecular Block Model: Toward the Development of an Induced Dipole Force Field for DNA. The Journal of Physical Chemistry B. 2022. 126. 50. 10646-10661
Setsuko Nakagawa, Oliver Weingart, Christel M. Marian. Dual Photochemical Reaction Pathway in Flavin-Based Photoreceptor LOV Domain: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation. Journal of Physical Chemistry B. 2017. 121. 41. 9583-9596
Christel M. Marian, Setsuko Nakagawa, Vidisha Rai-Constapel, Bora Karasulu, Walter Thiel. Photophysics of flavin derivatives absorbing in the blue-green region: Thioflavins as potential cofactors of photoswitches. Journal of Physical Chemistry B. 2014. 118. 7. 1743-1753
Setsuko Nakagawa, Pekka Mark, Hans Ågren. Recipe of polarized one-electron potential optimization for development of polarizable force fields. Journal of Chemical Theory and Computation. 2007. 3. 6. 1947-1959
Setsuko Nakagawa. Polarizable model potential function for nucleic acid bases. Journal of Computational Chemistry. 2007. 28. 9. 1538-1550