News

Michael R. Shirts, Eric Bair, Giles Hooker, and Vijay S Pande. Physical Review Letters (2003) ABSTRACT: We present a maximum likelihood argument for the Bennett acceptance ratio method, and derive…

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…

Bojan 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…

Eric 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…

Young 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…

Christopher 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…

Christopher 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…

Bojan 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…

Bojan 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…

Stefan 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…