I am a full Professor at the University of Maryland, College Park where I also hold the Millard and Lee Alexander Professorship in Chemical Physics. I have a joint position in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology. I am also an affiliate professor of Chemical Physics, Biophysics, Applied Math & Statistics and Scientific Computation and Materials Science and Engineering. I am an Associate Editor at the Journal of Chemical Theory and Computation, member of the Editorial board for Proteins and a member of the Scientific Advisory Board of Schrödinger, Inc.  

My lab is interested in problems at the intersection of statistical mechanics, molecular simulations and Artificial Intelligence aka Artificial Chemical Intelligence. We develop new simulation methods that can answer the following and more questions no individual way of thinking could answer on its own, and that have enormous repercussions for society. These include but are not limited to: 

How, when and why does a drug molecule stop working? 

How, when and why do a bunch of atoms dancing around suddenly decide to arrange themselves in beautiful crystals? 

Why are protein/RNA molecules so flexible and can we predict/ their flexibility to design new non-toxic, specialized medicine?


CAREER: CHE-2044165

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