Multiple pH Regime Molecular Dynamics Simulation for pK Calculations

Open Access

Peer-reviewed

Research Article

Lennart Nilsson ,

* E-mail: Lennart.Nilsson@ki.se

Affiliation Department of Biosciences and Nutrition, Center for Biosciences, Karolinska Institutet, Huddinge, Sweden
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Andrey Karshikoff

Affiliations Department of Biosciences and Nutrition, Center for Biosciences, Karolinska Institutet, Huddinge, Sweden, Institute of Molecular Biology, Bulgarian Academy of Sciences, Sofia, Bulgaria
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Salt bridges
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Biochemical simulations
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Ionization
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Molecular dynamics
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Protein structure
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Electrostatics
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Protein structure comparison
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Protein structure prediction
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