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Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations

, , , , and . Journal of the American Chemical Society, (2017)PMID: 28290199.
DOI: 10.1021/jacs.6b12950

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Fernbach award., and . SC, ACM, (2009)Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition., , , , , , and . Proceedings of the National Academy of Sciences, 107 (12): 5411-5416 (2010)Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, , , , , and . Computer Physics Communications, 167 (2): 103 - 128 (2005)Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations, , and . Physical Review Letters, 102 (2): 020601 (2009)Canonical sampling through velocity rescaling, , and . The Journal of Chemical Physics, 126 (1): 014101 (2007)Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics, , , and . Physical Review Letters, 98 (6): 066401 (2007)Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations, , , , and . Journal of the American Chemical Society, (2017)PMID: 28290199.Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles., , , , , , , , , and . Comput. Phys. Commun., 169 (1-3): 289-294 (2005)Computing the committor with the committor to study the transition state ensemble., , and . Nat. Comput. Sci., 4 (6): 451-460 (June 2024)From Metadynamics to Dynamics, and . Phys. Rev. Lett., 111 (23): 230602 (December 2013)