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K+- and Na+-selective liquid ion-exchanger microelectrodes were used to measure intracellular K+ activity (aK i) and intracellular Na+ activity (aNa i) of sheep cardiac Purkinje strands in different solutions. In Tyrode's solution with an extracellular K+ concentration ([K+]o) of 5.4 mM, aK i was between 80 and 140 mM and averaged 109.6 +/- 4.0 mM (mean +/-(More)
We present new dispersion and hydrogen bond corrections to the PM6 method, PM6-D3H+, and its implementation in the GAMESS program. The method combines the DFT-D3 dispersion correction by Grimme et al. with a modified version of the H+ hydrogen bond correction by Korth. Overall, the interaction energy of PM6-D3H+ is very similar to PM6-DH2 and PM6-DH+, with(More)
We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble(More)
Recent successes and failures of the application of 'enhanced' semiempirical QM (SQM) methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) and hydrogen-bond (H) correction terms. We find that the accuracy of SQM-DH methods for non-covalent interactions is very often reported to be comparable to dispersion-corrected(More)
We present new dispersion and hydrogen bond corrections to the PM6 method, PM6-D3H+, and its implementation in the GAMESS program. The method combines the DFT-D3 dispersion correction by Grimme et al. with a modified version of the H+ hydrogen bond correction by Korth. Overall, the interaction energy of PM6-D3H+ is very similar to PM6-DH2 and PM6-DH+, with(More)
A recent study of the interaction of a lithium atom with the thiophene molecule found a large disagreement between high-level coupled cluster (CCSD(T)/AVTZ) and quantum Monte Carlo (fixed-node diffusion Monte Carlo, or FNDMC) calculations. We address this "lithium-thiophene riddle" by analyzing the influence of crucial FNDMC simulation parameters, namely,(More)
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