Michael R. Shirts, Jed W. Pitera, William C. Swope, and Vijay S. Pande. Journal of Chemical Physics (2003) ABSTRACT: Quantitative free energy computation involves both using a model that is…
Read moreBojan Zagrovic and Vijay S. Pande. Journal of Computational Chemistry (2003) ABSTRACT: By using distributed computing techniques and a supercluster of more than 20,000 processors we simulated folding of a…
Read moreEric J. Sorin, Young Min Rhee, Bradley J. Nakatani & Vijay S. Pande. Biophysical Journal (2003) ABSTRACT: The helical hairpin is one of the most ubiquitous and elementary secondary structural…
Read moreYoung Min Rhee & Vijay S. Pande. Biophysical Journal (2003) ABSTRACT: Simulating protein folding thermodynamics starting purely from a protein sequence is a grand challenge of computational biology. Here, we…
Read moreChristopher D. Snow, Bojan Zagrovic, and Vijay S. Pande. Journal of the Americal Chemical Society (2002) ABSTRACT: A number of rapidly folding proteins have been characterized in recent years.1 These…
Read moreChristopher D. Snow, Houbi Ngyen, Vijay S. Pande, and Martin Gruebele. Nature (2002) ABSTRACT: Protein folding is difficult to simulate with classical molecular dynamics. Secondary structure motifs such as -helices…
Read moreBojan Zagrovic, Christopher D. Snow, Siraj Khaliq, Michael R. Shirts, and Vijay S. Pande. Journal of Molecular Biology (2002) ABSTRACT: The nature of the unfolded state plays a great role…
Read moreBojan Zagrovic, Christopher D. Snow, Michael R. Shirts, and Vijay S. Pande. Journal of Molecular Biology (2002) ABSTRACT: By employing thousands of PCs and new worldwide-distributed computing techniques, we have…
Read moreStefan M. Larson, Christopher D. Snow, Michael R. Shirts, and Vijay S. Pande. To appear in Computational Genomics, Richard Grant, editor, Horizon Press, (2002) ABSTRACT: For decades, researchers have been…
Read moreVijay Pande, et al. Peter Kollman Memorial Issue, Biopolymers (2002) ABSTRACT: Atomistic simulations of protein folding have the potential to be a great complement to experimental studies, but have been…
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