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Diptesh Gayen, Yannik Schütze, Sebastien Groh & Joachim Dzubiella. (2023) Solvation Structure of Conjugated Organosulfur Polymers for Lithium–Sulfur Battery Cathodes. ACS Applied Polymer Materials 5:7, pages 4799-4810.
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Zhen Li, Lin Frank Song, Gaurav Sharma, Basak Koca Fındık & Kenneth M. MerzJr.Jr.. (2022) Accurate Metal–Imidazole Interactions. Journal of Chemical Theory and Computation 19:2, pages 619-625.
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Shiji Zhao, Andrew J. Schaub, Shiou-Chuan Tsai & Ray Luo. (2021) Development of a Pantetheine Force Field Library for Molecular Modeling. Journal of Chemical Information and Modeling 61:2, pages 856-868.
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Esam A. Orabi & José D. Faraldo-Gómez. (2020) New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology. Journal of Chemical Theory and Computation 16:8, pages 5105-5126.
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Zhen Li, Lin Frank Song, Pengfei Li & Kenneth M. MerzJr.Jr.. (2020) Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models. Journal of Chemical Theory and Computation 16:7, pages 4429-4442.
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Guoke Zhao & Hongwei Zhu. (2020) Cation–π Interactions in Graphene‐Containing Systems for Water Treatment and Beyond. Advanced Materials 32:22, pages 1905756.
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Esam A. Orabi, Rebecca L. Davis & Guillaume Lamoureux. (2019) Drude polarizable force field for cation–π interactions of alkali and quaternary ammonium ions with aromatic amino acid side chains. Journal of Computational Chemistry 41:5, pages 472-481.
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Harald Bernsteiner, Eva-Maria Zangerl-Plessl, Xingyu Chen & Anna Stary-Weinzinger. (2019) Conduction through a narrow inward-rectifier K+ channel pore. Journal of General Physiology 151:10, pages 1231-1246.
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Esam A. Orabi & Guillaume Lamoureux. (2018) Cation−π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution. The Journal of Physical Chemistry B 122:8, pages 2251-2260.
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Ibrahim Yildiz. (2017) A computational insight into the interaction of methylated lysines with aromatic amino acid cages. Journal of Physical Organic Chemistry 30:8, pages e3660.
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Hasan Pašalić, Adelia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek & Hans Lischka. (2017) Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes. Journal of Molecular Modeling 23:4.
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Pengfei Li & Kenneth M. MerzJr.Jr.. (2017) Metal Ion Modeling Using Classical Mechanics. Chemical Reviews 117:3, pages 1564-1686.
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Esam A. Orabi & Ann M. English. (2016) Sulfur-Aromatic Interactions: Modeling Cysteine and Methionine Binding to Tyrosinate and Histidinium Ions to Assess Their Influence on Protein Electron Transfer. Israel Journal of Chemistry 56:9-10, pages 872-885.
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Eliot Boulanger & Walter Thiel. (2014) Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 10:4, pages 1795-1809.
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Esam A. Orabi & Guillaume Lamoureux. (2013) Molecular Dynamics Investigation of Alkali Metal Ions in Liquid and Aqueous Ammonia. Journal of Chemical Theory and Computation 9:5, pages 2324-2338.
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Esam A. Orabi & Guillaume Lamoureux. (2013) Polarizable Interaction Model for Liquid, Supercritical, and Aqueous Ammonia. Journal of Chemical Theory and Computation 9:4, pages 2035-2051.
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A. Subha Mahadevi & G. Narahari Sastry. (2012) Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science. Chemical Reviews 113:3, pages 2100-2138.
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