Chemistry Experts

Zhiwei Liu

Assistant Professor of Chemistry
Chemistry & Biochemistry
University of the Sciences
United States of America


"My research focuses on using computational methods to study chemical, biological and biomimetic systems to gain molecular insights into mechanisms of chemical reactions, biological and biomedical functions. Computational methods ranges from high level quantum mechanics (QM or ab initio) methods, Density Functional Theory (DFT), to molecular dynamics (MD) simulations using molecular mechanics (MM) force fields, to coarse grain (CG) molecular dynamics simulations using models and parameters developed in house and by our collaborators. One research area I am involved in is the development of internal force field parameters for Coarse Grain (CG) molecular dynamics simulations of proteins, as well as protein/membrane systems. CG molecular dynamics method uses CG models that are reduced representations of all atom models. We lump together multiple atoms into a single site. The major advantage of the CG model is that the computational demands are approximately four orders of magnitude less than the all-atom models, at the expense of some atomistic details. Accordingly, this has opened the door for the study of biological events of interests such as signal transduction through transmembrane proteins. Another research area involves computer-aided design of functional foldamers that are either mimicking the structures of naturally occurring biological polymers or exhibiting therapeutic functions. In this research, we utilize and improve existing molecular mechanics force fields so that molecular dynamics simulations can be used for the accurate prediction of secondary structures of foldamers in solutions."

Research Interest

"Use computational methods to study chemical, biological and biomimetic systems. Quantum mechanical and Density Functional Theory (DFT) methods. All-atom molecular dynamics simulations utilizing molecular mechanics force fields. Coarse grain molecular dynamics simulations."


  • Galan JF, Tang CN, Chakrabarty S, Liu Z, Moyna G, Pophristic V. Conformational preferences of furan-and thiophene-based arylamides: a combined computational and experimental study. Physical Chemistry Chemical Physics. 2013;15(28):11883-92.

  • Nguyen TH, Liu Z, Moore PB. Molecular dynamics simulations of homo-oligomeric bundles embedded within a lipid bilayer. Biophysical journal. 2013 Oct 1;105(7):1569-80.

  • Abramyan AM, Liu Z, Pophristic V. Mechanistic and dynamic insights into ligand encapsulation by helical arylamide foldamers. Physical Chemistry Chemical Physics. 2014;16(38):20406-10.

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