Tag: molecular dynamics

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers, Hyunguk Kwon, Brian D. Etz, Matthew J. Montgomery, Richard Messerly, Sharmin Shabnam, Shubham Vyas, Adri C. T. van Duin, Charles S. McEnally, Lisa D. Pfefferle, Seonah Kim, and Yuan Xuan, J. Phys. Chem. A, 124, 4290-4304 (2020) [Online Article]

Advancing Catalytic Fast Pyrolysis through Integrated Multiscale Modeling and Experimentation: Challenges, Progress and Perspectives, Peter N. Ciesielski, M. Brennan Pecha, Vivek S. Bharadwaj, Calvin Mukarakate, G. Jeremy Leong, Branden Kappes, Michael F. Crowley, Seonah Kim, Thomas D. Foust, Mark R. Nimlos, Wiley Interdisciplinary Reviews: Energy and Environment, (2018) (DOI: 10.1002/wene.297). [Online Article]

Different Behaviors of a Substrate in P450 Decarboxylase and Hydroxylase Reveal Reactivity-Enabling Actors, Vivek S. Bharadwaj, Seonah Kim, Michael T. Guarnieri, Michael F. Crowley, Scientific Reports, 8, 12826 (2018). [Online Article]

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5, Lintao Bu, Mark R. Nimlos, David J. Robichaud, Seonah Kim†, Catalysis Today, 312, 73-81 (2018) [Online Article]

Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition, Bing Liu, Abhishek A. Kognole, Miao Wu, Bjørge Westereng, Michael F. Crowley, Seonah Kim, Maria Dimarogona, Christina M. Payne, Mats Sandgren, The FEBS Journal, 285, 2225-2242 (2018). [Online Article]

Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations, Lintao Bu, Mark R. Nimlos, David J. Robichaud, and Seonah Kim†, J. Phys. Chem. C, 121, 500-510 (2017). (Selected Special Issue as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”) [Online Article]

Crystal structure and computational characterization of the lytic polysaccharide monooxygenase GH61D from the basidiomycota fungus Phanerochaete chrysosporium, Miao Wu, Gregg T. Beckham, Anna M. Larsson, Takuya Ishida, Seonah Kim, Christina M. Payne, Michael E. Himmel, Michael F. Crowley, Svein J. Horn, Bjorge Westereng, Kiyohiko Igarashi, Masahiro Samejima, Jerry Stahlberg, Vincent G. H. Eijsink, Mats Sandgren, J. Biol. Chem. 288, 12828-12839 (2013). [Online Article]

Computational Design of New Protein Catalysts, Gert Kiss, Scott A. Johnson, Geoffrey Nosrati, Nihan Celebi-Olcum, Seonah Kim, Robert S. Paton, K. N. Houk, Book Chapter for Modeling of Molecular Properties, Chapter 16, Wiley-VCH Verlag GmbH & Co. (2011). [Online Article]