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The weak helps the strong: sigma-holes and the stability of MF(4)·base complexes.
Donald KJ, Tawfik M. Donald KJ, et al. J Phys Chem A. 2013 Dec 27;117(51):14176-83. doi: 10.1021/jp407657d. Epub 2013 Dec 6. J Phys Chem A. 2013. PMID: 24147896
Bonding interactions between an electron-deficient region (a sigma-hole) on M and electron donors in MF4-Base complexes, where M = C, Si, Ge, Sn, and Pb, are examined and rationalized. These interactions are seen to transition from weak primarily noncovalent interac …
Bonding interactions between an electron-deficient region (a sigma-hole) on M and electron donors in MF4-Base complexes, where M …
Halogen bonding: unifying perspectives on organic and inorganic cases.
Tawfik M, Donald KJ. Tawfik M, et al. J Phys Chem A. 2014 Oct 30;118(43):10090-100. doi: 10.1021/jp507879w. Epub 2014 Oct 17. J Phys Chem A. 2014. PMID: 25325704

The actual value of n (5.5 < n < 7.0 for deltaE) for each class is determined evidently by the availability of the lone pairs on the base and is insensitive to M such that all of the complexes of a given base fall on the same curve for y versus r. Remarkably, several

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The actual value of n (5.5 < n < 7.0 for deltaE) for each class is determined evidently by the availability of the lone pairs on the b

…
Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59.
Khersonsky O, Kiss G, Röthlisberger D, Dym O, Albeck S, Houk KN, Baker D, Tawfik DS. Khersonsky O, et al. Proc Natl Acad Sci U S A. 2012 Jun 26;109(26):10358-63. doi: 10.1073/pnas.1121063109. Epub 2012 Jun 8. Proc Natl Acad Sci U S A. 2012. PMID: 22685214 Free PMC article.
Directed evolution of two computationally designed Kemp eliminases, KE07 and KE70, led to low to moderately efficient enzymes (k(cat)/K(m) values of 5 10(4) M(-1)s(-1)). Here we describe the optimization of a third design, KE59. ...Sixteen rounds of mutation and sel …
Directed evolution of two computationally designed Kemp eliminases, KE07 and KE70, led to low to moderately efficient enzymes (k(cat)/K(m …