Events

Theoretical Simulations of Materials: Bridging the Gap between Experiments and Theory

The traditional quantum chemical calculation methods can successfully describe the optical, electrical, magnetic and other properties of small and medium-sized molecules, as well as the process of chemical reactions. Molecular simulation techniques based on the principles of classical mechanics and statistical mechanics, although applicable to large sized systems, can only describe the morphology or surface structure of molecular aggregates and cannot describe changes in electron transfer and chemical bonds. To bridge the gap between theoretical simulations and experiments, we improved quantum chemistry methods and molecular simulation programs, developed all atom and coarse-grained electrostatic polarization models, combined with data-driven strategy to develop automatic optimization programs for force field parameters, predicted the conformations and physical properties of complex molecular aggregates, and some results were experimentally verified. For example, under the exerted external electric field, some electrical-induced switching monolayers were designed and prepared.

References:

1. Qiang Zhu, Yang Ge, Wei Li, Jing Ma, Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters. J. Chem. Theory Comput., 2023, 19, 396-411.
2. Eleonora Cantini, Xingyong Wang, Patrick Koelsch, Jon Preece, Jing Ma, Paula M. Mendes, Electrically-responsive surfaces: Experimental and theoretical investigations, Acc. Chem. Res., 2016, 49, 1223-1231.
3. Chun L. Yeung, Xingyong Wang, Minhaj Lashkor, Eleonora Cantini, Frankie J. Rawson, Parvez Iqbal, Jon A. Preece, Jing Ma, Paula M. Mendes, Modulation of bioactivity by electrically switchable oligopeptide surfaces: structural requirements and mechanism. Adv. Mater. Interface. 2014, 1, 1300085.
4. Shuo Chen, Yoshimitsu Itoh, Takuya Masuda, Seishi Shimizu, Jun Zhao, Jing Ma, Shugo Nakamura, Kou Okuro, Hidenori Noguchi, Kohei Uosaki, Takuzo Aida, Subnonoscale hydrophobic modulation of salt bridges in aqueous media. Science, 2015, 348, 555.

Hosted by Professor Lu Wang