Lu Lanyuan


Lu Lanyuan

Lu Lanyuan
Assistant Professor

Office: 03s-82
Telephone: +65 6316 2866



  • PhD in Physical Chemistry, University of North Carolina, Chapel Hill, USA, 2007.
  • BS in Chemistry, Xiamen University, Xiamen, China, 2001.

Professional Experience

  • Assistant Professor, Division of Structural and Computational Biology, School of Biological Sciences, Nanyang Technological University, Singapore: Since September 2011.
  • Computational Postdoctoral Fellow, Computation Institute, Argonne National Laboratory: 2010-2011.
  • Postdoctoral research fellow, Department of Chemistry, University of Chicago: 2010.
  • Postdoctoral research fellow, Department of Chemistry and Center for Biological Modeling and Simulation, University of Utah: 2007-2010.

Major Research Interests

  • Developing computational methods for multiscale modeling of biomolecular systems.
  • Coarse-grained simulations of biomembranes, peptides, and proteins.

Research Interest

Since the first molecular dynamics (MD) simulation of a biomacromolecule (the bovine pancreatic trypsin inhibitor), MD simulations have dominated the numerical study of complex biomolecular systems based on statistical mechanics. A typical atomistic MD simulation is usually performed within a temporal scale below a few microseconds and a spatial scale less than hundreds of nanometers. Many biological phenomena involve much longer time and larger distances. In this case, coarse-gained (CG) simulations are widely used to complement atomistic MD simulations.

My recent research interest involves both CG method development and applications of CG simulation to a variety of biological systems. The goal is to investigate complex biomolecular systems by methods that combine modern statistical mechanics and state-of-art supercomputing hardware and software. The methodology work focuses on developing computational methods to incorporate available experimental information, such as those from X-ray crystallography or solution NMR, in physics-based modeling. The applications of CG modeling include studies on (a) membrane-peptide and membrane-protein interactions and structures; (b) large conformational change of proteins and other biomacromolecules; (c) protein-protein and protein-DNA interactions.