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Estimation of zeta potentials of titania nanoparticles by molecular simulation

English, Niall J. ; Long, William F. (Elsevier, 2009-10)

Non-equilibrium molecular dynamics (NEMD) simulations have been performed for static electric fields for a range of positively charged spherical rutile–titania nanoparticles with radii of 1.5 to 2.9 nm for two different ...
Electrostatics in proteins and protein-ligand complexes

Kukić, Predrag ; Nielsen, Jens Erik (2010-04)

Accurate computational methods for predicting the electrostatic energies are of major importance for our understanding of protein energetics in general, for computer-aided drug design and in the design of novel biocatalysts ...

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