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Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D Vithani, Neha; Zhang, She; Thompson, Jeffrey P.; Patel, Lara A.; Demidov, Alex; Xia, Junchao; Balaeff, Alexander; Mentes, Ahmet; Arnautova, Yelena A.; Kohlmann, Anna; Lawson, J. David; Nicholls, Anthony; Skillman, A. Geoffrey; Lebard, David N. Share Save
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WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications Russo, John D.; Zhang, She; Leung, Jeremy M. G.; Bogetti, Anthony T.; Thompson, Jeff P.; DeGrave, Alex J.; Torrillo, Paul A.; Pratt, A. J.; Wong, Kim F.; Xia, Junchao; Copperman, Jeremy; Adelman, Joshua L.; Zwier, Matthew C.; LeBard, David N.; Zuckerman, Daniel M.; Chong, Lillian T. Share Save
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Characterization of Differential Dynamics, Specificity, and Allostery of Lipoxygenase Family Members Mikulska-Ruminska, Karolina; Shrivastava, Indira; Krieger, James; Zhang, She; Li, Hongchun; Bayir, Hulya; Wenzel, Sally E.; VanDemark, Andrew P.; Kagan, Valerian E.; Bahar, Ivet Share Save
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