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How Sugars Pucker: Electronic Structure Calculations Map the Kinetic...
Mayes, H. B.; Broadbelt, L. J.; Beckham, G. T. Journal of the American Chemical Society 2013, 136, 1008Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionThe...
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Determination of solution structures of proteins up to 40 kDa using...
Oliver F. Lange, Paolo Rossi, Nikolaos G. Sgourakis, Yifan Song, Hsiau-Wei Lee, James M. Aramini, Asli Ertekin, Rong Xiao, Thomas B. Acton, Gaetano T. Montelione, and David Baker Proceedings of the...
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Large Solvation Effect in the Optical Rotatory Dispersion of Norbornenone
Lahiri, P.; Wiberg, K. B.; Vaccaro, P. H.; Caricato, M.; Crawford, T. D. Angew. Chem. Int. Ed. 2014, 53, 1386Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Computational Study on the pKa Shifts in Proline Induced by...
Xue, X.-S.; Yang, C.; Li, X.; Cheng, J.-P. J. Org. Chem. 2014, 79, 1166Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionOrganocatalysis affected by proline is...
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Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to...
Binchen Mao, Roberto Tejero, David Baker, and Gaetano T. Montelione Journal of the American Chemical Society 2014, 136, 1893Highlighted by +Jan Jensen In a previous study Baker, Mentelione and...
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Branching Out from the Bisabolyl Cation. Unifying Mechanistic Pathways to...
Hong, Y. J.; Tantillo, D. J. J. Am. Chem. Soc. 2014, 136, 2450 Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionHong and Tantillo1 report a real tour de force...
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The V state of ethylene: valence bond theory takes up the challenge
Wu, W.; Zhang, H.; Braïda, B.; Shaik, S.; Hiberty, P., Theor. Chem. Acc. 2014, 133, 1-13Highlighted by Mario BarbattiThe computation of the excitation from the ground state into the first singlet ππ*...
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Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K
Wojciech Grochala, Angew. Chem. Int. Ed.2014, DOI: 10.1002/anie.201400131Highlighted by François-Xavier CoudertIs graphite a true “ground state” of carbon not at “standard conditions” (p = 1 atm, T =...
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Comparison of Ab Initio, DFT and Semiempirical QM/MM approaches for...
Vojte Mlynsky, Pavel Banas, Jiri Sponer, MarcW. van der Kamp, Adrian J. Mulholland, and Michal Otyepka, Journal of Computational and Theoretical Chemistry, 2014, DOI:10.1021/ct401015eI enjoyed very...
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Induced-fit catalysis of corannulene bowl-to-bowl inversion
Juríček, M.; Strutt, N. L.; Barnes, J. C.; Butterfield, A. M.; Dale, E. J.; Baldridge, K. K.; Stoddart, J. F.; Siegel, J. S. Nat. Chem. 2014, 6, 222Contributed by Steven Bachrach.Reposted from...
View ArticleValidation Challenge of Density-Functional Theory for Peptides—Example of...
Mariana Rossi, Sucismita Chutia, Matthias Scheffler, and Volker Blum J. Phys. Chem. A 2014 ASAPContributed by David BowlerReposted from Atomistic Computer Simulations with permissionWeak interactions...
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New Metabolites of C-Glycosidic Ellagitannin from Japanese Oak Sapwood
Omar, M.; Matsuo, Y.; Maeda, H.; Saito, Y.; Tanaka, T. Org. Lett. 2014, 16, 1378 Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionHere’s another nice example...
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Probing Isomers of the Benzene Dication in a Low-Temperature Trap
Jašík, J.; Gerlich, D.; Roithová, J. J. Am. Chem. Soc. 2014, 136, 2960Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionBenzene is certainly one of the most...
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Post Transition State Dynamics in Enzyme Catalysis
Dynamics simulations performed on the DFT potential energy surface reveal the role of post-transition state dynamics in natural product biosynthesis, and point towards another role for enzymatic...
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Nature Utilizes Unusual High London Dispersion Interactions for Compact...
Wagner, J. P.; Schreiner, P. R. J. Chem. Theor. Comput. 2014,10, 1353-1358Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionSchreiner provides another...
View ArticleApproaches to dispersion in DFT
Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionDispersion is a general term referring to weak, long-range dynamic correlations in electronic structure (and...
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Dynamics and a Unified Understanding of Competitive [2,3]- and...
Biswas, B.; Collins, S. C.; Singleton, D. A. J. Am. Chem. Soc. 2014, 136, 3740-3743Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionWhile the...
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How Small Can a Catenane Be?
Feng, X.; Gu, J.; Chen, Q.; Lii, J.-H.; Allinger, N. L.; Xie, Y.; Schaefer, H. F. J. Chem. Theor. Comput. 2014, 10, 1511-1517Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry...
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Quantification of Nonstatistical Dynamics in an Intramolecular Diels–Alder...
Samanta, D.; Rana, A.; Schmittel, M. J. Org. Chem. 2014, 79, 2368Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionDemonstrating the occurrence of...
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Polytwistane
Barua, S. R.; Quanz, H.; Olbrich, M.; Schreiner, P. R.; Trauner, D.; Allen, W. D. Chem. Eur. J. 2014, 20, 1638-1645Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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