Yingkai Zhang, Ph.D.

Associate Professor
Department of Chemistry
New York University

Office: 1001N Silver Building, 100 Washington Square East
Tel: 212-998-7882
E-mail: yingkai.zhang@nyu.edu

Research Interest

We are interested in developing and applying novel computational and theoretical methods to understand the inner workings of important biological processes. Due to the complexity of biological processes, the computational methods that we develop and utilize are multiscale in nature, ranging from electronic level description of crucial chemical bonds to coarse-grained approaches for large scale motions and interactions. Our specific research  interests are:

• Development of ab initio QM/MM methods
• Theoretical investigation of metalloenzymes
  
• Computational studies of histone post-modifications and  recognition
• Development of multiscale simulation methods
• Rational redesign of biocatalysts