Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?

Jacqueline C. Hargis, Justin K. White, Yu Chen, H. Lee Woodcock III. Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?. Journal of Chemical Information and Computer Sciences, 54(5):1412-1424, 2014. [doi]

Authors

Jacqueline C. Hargis

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Justin K. White

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Yu Chen

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H. Lee Woodcock III

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