Comparison of radii sets, entropy, QM methods, and sampling on MM‐PBSA, MM‐GBSA, and QM/MM‐GBSA ligand binding energies of F. tularensis enoyl‐ACP reductase (FabI)

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JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 36, Iss. 25, 2015-09 ,pp. : 1859-1873

John Wiley & Sons Inc

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Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations

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JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 28, Iss. 9, 2007-07 ,pp. : 1485-1502

John Wiley & Sons Inc

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Domain decomposition and balanced truncation model reduction for shape optimization of the Stokes system

By Antil H.   Heinkenschloss M.   Hoppe R. H.W.  

Optimization Methods and Software, Vol. 26, Iss. 4-5, 2011-10 ,pp. : 643-669

Taylor & Francis Ltd

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Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

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On the structure of the fibres of truncation morphisms

By Cobo Helena   Segers Dirk  

Bulletin of the London Mathematical Society, Vol. 45, Iss. 2, 2013-04 ,pp. : 387-401

Oxford University Press

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