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Computational Chemistry Highlights

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Computational Chemistry Highlights Important recent papers in computational and theoretical chemistry <br>A free resource for scientists run by scientists

Computational Chemistry Highlights: Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics Kwan, E. E.; Liu, R. Y. J. Chem. Theor. Comput. 2015, 11, 5083-5089 Contributed by Steven Bachrach Reposted from Computational Organic C...

Computational Chemistry Highlights: Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Wang, L.; Wu, Y.; Deng, Y.; Kim, B.; Pierce, L.; Krilov, G.; Lupyan, D.; Robinson, S.; Dahlgren, M. K.; Greenwood, J.; Romero, D. L.; Masse...