Computationally Efficient and Accurate Enantioselectivity Modeling by Clusters of Molecular Dynamics Simulations. - Hein J. Wijma; Siewert J. Marrink; Dick B. Janssen (J. Chem. Inf. Model., 2014)

Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations. - Carlos Ramírez-Palacios; Hein J. Wijma; Sebastian Thallmair; Siewert J. Marrink; Dick B. Janssen (J. Chem. Inf. Model., 2021)