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Determination of Specificity Residues in Two Component Systems using Graphlets.

, , , and . BIOCOMP, page 860-866. CSREA Press, (2009)

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A comparison of weighted ensemble and Markov state model methodologies, , , and . The Journal of Chemical Physics, 142 (21): 214113-- (June 2015)AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble., , , , , , and . Journal of Chemical Information and Modeling, 54 (10): 3033-3043 (2014)The Five Femtosecond Time Step Barrier., and . Computational Molecular Dynamics, volume 4 of Lecture Notes in Computational Science and Engineering, Springer, (1999)Longer Time Steps for Molecular Dynamics. University of Illinois Urbana-Champaign, USA, (1999)PROTOMOL: A Molecular Dynamics Research Framework for Algorithmic Development., , and . International Conference on Computational Science, volume 2659 of Lecture Notes in Computer Science, page 50-59. Springer, (2003)MDL, A Domain-Specific Language for Molecular Dynamics., , and . Annual Simulation Symposium, page 256-266. IEEE Computer Society, (2007)Nonlinear Instability in Multiple Time Stepping Molecular Dynamics., , and . SAC, page 167-171. ACM, (2003)MDSIMAID: Automatic parameter optimization in fast electrostatic algorithms., , , and . J. Comput. Chem., 26 (10): 1021-1031 (2005)A parallel implementation of the Cellular Potts Model for simulation of cell-based morphogenesis., , , and . Comput. Phys. Commun., 176 (11-12): 670-681 (2007)ProtoMol: A Molecular Dynamics Framework with Incremental Parallelization., and . PPSC, (2001)