Computational Structural Biology

Biblio

Found 5 results

Filters: Author is Knehans, T. [Clear All Filters]

2020

Marchand J.-R., Knehans T., Caflisch A., Vitalis A.. 2020. An ABSINTH-based protocol for predicting binding affinities between proteins and small molecules.. Journal of Chemical Information and Modeling. 60(10):5188-5202.

2018

Unzue A., Cribiú R., Hoffman MM, Knehans T., Lafleur K., Caflisch A., Nevado C.. 2018. Iriomoteolides: novel chemical tools to study actin dynamics. Chemical Science. 9(15):3793-3802.

2016

Müller C.S, Knehans T., Davydov D.R, Bounds P.L, von Mandach U., Halpert J.R, Caflisch A., Koppenol W.H. 2016. Correction to "Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations". Biochemistry. 55(39):5647.

2015

Müller C.S, Knehans T., Davydov D.R, Bounds P.L, von Mandach U., Halpert J.R, Caflisch A., Koppenol W.H. 2015. Concurrent cooperativity and substrate inhibition in the epoxidation of carbamazepine by cytochrome P450 3A4 active site mutants inspired by molecular dynamics simulations. Biochemistry. 54(3):711-721.

2014

Pochorovski I., Knehans T., Nettels D., Müller A.M, Schweizer W.B, Caflisch A., Schuler B., Diederich F.. 2014. Experimental and computational study of BODIPY dye-labeled cavitand dynamics. Journal of the American Chemical Society. 136(6):2441-2449.

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