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• W2247207827 abstract "Lastly, we combine the generalized reaction field treament of long-range electrostatics and a charge-neutralization procedure which together allow fully explicit-solvent CpHMD (ECpHMD) to deliver pKa values that are in good agreement with experiment. We test our ECpHMD method on a series of dicarboxylic acids and proteins. We find that the calculated pK a values of dicarboxylic using ECpHMD are more accurate than those from GB-based CpHMD. Overall protein pKa accuracy is on par with the hybrid-solvent approach, but difficulty in sampling conformational states separated by high-energy barriers for residues that participate in strong hydrogen-bond or salt-bridge interactions can reduce pKa accuracy. Initial data suggest this limitation can be overcome by combining the method with more effective sampling techniques. This work paves the way for future application of ECpHMD to study pH-modulated structure and function in chemistry and biology." @default.
• W2247207827 created "2016-06-24" @default.
• W2247207827 creator A5046050151 @default.
• W2247207827 date "2012-01-01" @default.
• W2247207827 modified "2023-10-16" @default.
• W2247207827 title "Constant-pH molecular dynamics simulations: Development and applications" @default.
• W2247207827 hasPublicationYear "2012" @default.
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