Quantum Monte Carlo in QM/MM

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William A. Lester, Jr. of the University of California Berkeley is supported by an award from the Theoretical and Computational Chemistry program for research to develp a hybrid quantum Monte Carlo (QMC) molecular mechanics (MM) method. This new computational technique is expected to provide the scalability needed to study large biomolecular systems. In this work, the chemically important active region, such as the active site, is modeled by a diffusion Monte Carlo method while the surroundings are modeled classically using molecular mechanics. Lester and his group are developing algorithms that are easily parallelizable to take advantage of the expected increase in computing power to petascale levels.The work is having a broader impact both on other areas of science and through Lester's extensive collaborations with students and faculty at a number of Historically Black Colleges and Universities (HBCUs) such as Jackson State University, and through his work with the National Organization for the Advancement of Black Chemists and Chemical Engineers (NOBCChE). In addition, the software developed in this research will be available for downloading from the PI's website, further broadening its use by the research community.