个人简介

B.S., Queens University (1996) M.S., University of Toronto (1998): Chemistry Ph.D., University of Toronto (2001): Chemistry Advisor: Raymond E. Kapral Postdoctoral Associate, University of Pennsylvania (2001–05) Advisor: Michael L. Klein

研究领域

Computational/theoretical physical chemistry

The overarching theme of my research is the theoretical description and molecular dynamics simulation of interfaces. My primary focus is on the curvature-dependent properties of interfaces. Major projects include the peptide solubilization of carbon nanotubes, the behavior of nanoparticles in fluids and at fluid Interfaces, and the free energy of phase transformations between different lipid self-assemblies. In addition, I develop new simulation tools including multiscale modeling algorithms.

近期论文

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Massa J. Shoura, R. J. K. Udayana Ranatunga, Sarah A. Harris, Steven O. Nielsen, and Stephen D. Levene Contribution of fluorophore dynamics and solvation to resonant energy transfer in protein-DNA complexes: a molecular-dynamics study Biophysical Journal 107 700-710 (2014). Jingbo Wu, Blake A. Wilson, Dennis W. Smith Jr., and Steven O. Nielsen Towards an understanding of structure-nonlinearity relationships in triarylamine-based push-pull electro-optic chromophores: the influence of substituent and molecular conformation on molecular hyperpolarizabilities Journal of Materials Chemistry C 2 2591-2599 (2014). Steven O. Nielsen Nested sampling in the canonical ensemble: Direct calculation of the partition function from NVT trajectories Journal of Chemical Physics 139 124104 (2013). Shuhei Kawamoto, Takenobu Nakamura, Steven O. Nielsen, and Wataru Shinoda A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation Journal of Chemical Physics 139 034108 (2013). Jing Hao, Yixing Cheng, R. J. K. Udayana Ranatunga, Suchithra Senevirathne, Michael C. Biewer, Steven O. Nielsen, Qian Wang, and Mihaela C. Stefan A combined experimental and computational study of the substituent effect on micellar behavior of γ-substituted thermoresponsive amphiphilic poly(ε-caprolactone)s Macromolecules 46 4829-4838 (2013). (Book Chapter) Bernd Ensing, Alessandro Laio, and Steven O. Nielsen Hamiltonian adaptive hybrid atomistic/coarse-grain molecular dynamics page 95-110 in Hybrid Particle-Continuum Methods in Computational Materials Physics M. H. Muser, G. Sutmann, and R. G. Winkler (editors), John von Neumann Institute for Computing (NIC Series) Volume 46 (2013) isbn13: 9783893368495. Dinushi R. Samarajeewa, Gregg R. Dieckmann, Steven O. Nielsen, and Inga H. Musselman Doping single-walled carbon nanotubes with surfactant peptides containing electron-donor substituents and nitrogen heterocycles Carbon 57 88-98 (2013). Chi-cheng Chiu, Russell H. DeVane, Michael L. Klein, Wataru Shinoda, Preston B. Moore, and Steven O. Nielsen Effect of carboxylation on carbon nanotube aqueous dispersibility: a predictive coarse-grained molecular dynamics approach Journal of Physical Chemistry C 116 23102-23106 (2012). Chi-cheng Chiu, Wataru Shinoda, Russell H. DeVane, and Steven O. Nielsen Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach Soft Matter 8 9610-9616 (2012). Dinushi R. Samarajeewa, Gregg R. Dieckmann, Steven O. Nielsen, and Inga H. Musselman Modifying the electronic properties of single-walled carbon nanotubes using designed surfactant peptides Nanoscale 4 4544-4554 (2012).(Book Chapter) R. J. K. Udayana Ranatunga, Chuong T. Nguyen, Chi-cheng Chiu, Wataru Shinoda, and Steven O. Nielsen Molecular dynamics simulations of nanoparticles and surfactants at oil/water interfaces Chapter 18 in Amphiphiles: Molecular Assembly and Applications R. Nagarajan (editor), ACS Symposium Series Volume 1070 (2011) isbn13: 9780841226500. R. J. K. Udayana Ranatunga and Steven O. Nielsen Application of a continuum mean field approximation to fullerenes in lipid bilayers Current Nanoscience 7 667-673 (2011). Steven O. Nielsen, Preston B. Moore, and Bernd Ensing Comment on "Adaptive multiscale molecular dynamics of macromolecular fluids" -- Reply Physical Review Letters 107 099802 (2011). Wataru Shinoda, Takenobu Nakamura, and Steven O. Nielsen Free energy analysis of vesicle-to-bicelle transformation Soft Matter 7 9012-9020 (2011). R. J. K. Udayana Ranatunga, Chuong T. Nguyen, Blake A. Wilson, Wataru Shinoda, and Steven O. Nielsen Molecular dynamics study of nanoparticles and non-ionic surfactant at an oil-water interface Soft Matter 7 6942-6952 (2011). Steven O. Nielsen, Preston B. Moore, and Bernd Ensing Adaptive multiscale molecular dynamics of macromolecular fluids Physical Review Letters 105 237802 (2010). Russell DeVane, Arben Jusufi, Wataru Shinoda, Chi-cheng Chiu, Steven O. Nielsen, Preston B. Moore, and Michael L. Klein Parameterization and application of a coarse grained force field for benzene/fullerene interactions with lipids Journal of Physical Chemistry B 114 16364-16372 (2010). Steven O. Nielsen, Rosa E. Bulo, Preston B. Moore, and Bernd Ensing Recent progress in adaptive multiscale molecular dynamics simulations of soft matter Physical Chemistry Chemical Physics 12 12401-12414 (2010). inside cover article (issue 39) R. J. K. Udayana Ranatunga, Robert J. B. Kalescky, Chi-cheng Chiu, and Steven O. Nielsen Molecular dynamics simulations of surfactant functionalized nanoparticles in the vicinity of an oil/water interface Journal of Physical Chemistry C 114 12151-12157 (2010). Chi-cheng Chiu, Marie C. Maher, Gregg R. Dieckmann, and Steven O. Nielsen Molecular dynamics study of a carbon nanotube binding reversible cyclic peptide ACS Nano 4 2539-2546 (2010). Chi-cheng Chiu, Russell DeVane, Michael L. Klein, Wataru Shinoda, Preston B. Moore, and Steven O. Nielsen Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes Journal of Physical Chemistry B 114 6394-6400 (2010). Russell DeVane, Michael L. Klein, Chi-cheng Chiu, Steven O. Nielsen, Wataru Shinoda, and Preston B. Moore Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data Journal of Physical Chemistry B 114 6386-6393 (2010).