Journal of Computational Chemistry

Cover image for Vol. 35 Issue 23

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.835

ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. To be or not to be butterfly: New mechanistical insights in the Aza-Michael asymmetric addition of lithium (R)-N-benzyl-N-(α-methylbenzyl)amide

    Carlos T. Nieto, David Díez and Narciso M. Garrido

    Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23694

    Thumbnail image of graphical abstract

    The asymmetric Aza-Michael addition of homochiral lithium benzylamides to α,β-unsaturated esters represents an extended protocol to obtain enantioenriched β-amino esters. A QM/MM transition state protocol is presented, revising the original proposed mechanism. Theoretical results a Si/Re 99:1 diastereoselective ratio, in good agreement with experimental results, is reported. Two TS conformers in a “V-stacked” orientation of the amide's phenyl rings, differing in the THF molecule arrangement coordinated to lithium, are the most suitable TS geometries.

  2. Shape-based virtual screening with volumetric aligned molecular shapes

    David Ryan Koes and Carlos J. Camacho

    Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23690

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    Volumetric aligned molecular shapes provide a way to screen libraries of molecular shapes that approaches the speed of the fastest shape-based methods and the accuracy of the most successful shape-based methods which are orders of magnitude slower. Volumetric aligned molecular shapes also offer a novel minimum/maximum shape constraint search that allows the user to precisely specify the desired shape and search millions of shapes in a fraction of a second.

  3. CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives

    Stefano Pelloni and Inmaculada García Cuesta

    Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23689

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    Chiral discrimination by NMR spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor, which has opposite sign in each enantiomer and is zero for achiral molecules. An accurate theoretical description of the magnitude is of fundamental importance to be susceptible of being unequivocally confirmed by experiment. CCSD calculations of the pseudo-scalar in oxaziridine derivatives show important effects caused by the chiral nuclei 19F and 31P.

  4. Coarse-grained molecular dynamics simulations of protein–ligand binding

    Tatsuki Negami, Kentaro Shimizu and Tohru Terada

    Article first published online: 20 JUL 2014 | DOI: 10.1002/jcc.23693

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    Coarse-grained molecular dynamics simulations with the MARTINI force field were performed to reproduce the protein–ligand binding processes. Spatial distributions of the CG ligand molecules revealed potential ligand-binding sites on the protein surfaces other than the real ligand-binding sites. The ligands bound most strongly to the real ligand-binding sites. Analysis of the ligand fluxes demonstrated that the CG ligand molecules tended to enter the ligand-binding pockets through grooves on the protein surfaces.

  5. A two-scale approach to electron correlation in multiconfigurational perturbation theory (pages 1609–1617)

    Pooria Farahani, Daniel Roca-Sanjuán and Francesco Aquilante

    Article first published online: 15 JUL 2014 | DOI: 10.1002/jcc.23666

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    The presented local-correlation-type approach is shown to be effective in reducing the costs of multiconfigurational perturbation theory. This has implications for accurate modeling in spectroscopy and the photochemistry of large isolated and solvated molecules.