Protonation state of proteins in crystals (CpHMD simulations)
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Input files to run simulations for: "What is the protonation state of proteins in crystals: insights from constant pH molecular dynamics simulations" by Noora Aho*†, Gerrit Groenhof*, and Pavel Buslaev* (manuscript submitted in August 2024) *Nanoscience Center and Department of Chemistry, University of Jyväskylä, Finland †Theoretical Physics and Center for Biophysics, Saarland University, Germany
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Zenodo创建时间：
2024-07-29
