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Accurate Calculation of pKas |
InterAction Meeting Session, Bryn Mawr, Philadelphia, USA
Wednesday 15 October 2008
chaired by Paul Labute (Chemical Computing Group) Bio....
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The assignment of protonation state and accurate calculation of local pKa in macromolecular
structures can be an important factor in understanding and simulating biological systems. The assignment of protonation states is a difficult computational problem because of uncertainties related to conformation, solvent salts and other interactions. This eCheminfo session attempts to present recent methods related to macromolecular pKa prediction as well as techniques and issues related to methods validation.
Presenters & Discussions Leaders
Emil Alexov (Clemson University), Modeling Ionization States and Proton Uptake/Release in Receptor-Ligand Association Abstract & Bio....
Francisco Hernandez-Guzman (Accelrys), A Fast and Accurate Computational Approach to Protein Ionization Combining the Generalized Born Model with an Iterative Mobile Cluster Method Abstract & Bio....
Gernot Kieseritzky (Freie Universitaet Berlin), Improved pKA Prediction: Combining Empirical and Semi-microscopic Methods Abstract & Bio....
Maja Mihajlovic (City College of New York), Calculations of pH-dependent Binding of Peptides to Biological Membranes Abstract & Bio....
Jens Erik Nielsen (University College Dublin, Ireland), Improving the Accuracy of Calculated Protein pKa Values using NMR Spectroscopy Abstract & Bio....
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