Computational Quantum Chemistry
- from Atoms to Proteins
Computational Quantum Chemistry- from Atoms to Proteins |
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Contour diagrams of occupied frontier molecular orbitals of Au+Xe, with the maximum contour value 1.0 a.u. and maximum number of contours 100. Red indicates positive sign of the orbitals and blue - negative. [J. Phys. Chem. A, 112 (2008) 5236-5242].
Differences in the binding energies of sixteen derivatives of colchicine (1-16) and ten isoforms of α/β tubulin dimer (I - VIII). Negative values indicate that the derivative binds to tubulin more strongly than colchicine. [J. Chem. Inf. Model. 48 (2008) 1824-1832.]
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