Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers [Biophysics and Computational Biology]

Quantum mechanics/molecular mechanics (QM/MM) maturation of an immunoglobulin (Ig) powered by supercomputation delivers novel functionality to this catalytic template and facilitates artificial evolution of biocatalysts. We here employ density functional theory-based (DFT-b) tight binding and funnel metadynamics to advance our earlier QM/MM maturation of A17 Ig-paraoxonase (WTIgP) as a reactibody...

Source: Proceedings of the National Academy of Sciences - September 14, 2020 Category: Science Authors: Yuliana A. Mokrushina, Andrey V. Golovin, Ivan V. Smirnov, Spyros D. Chatziefthimiou, Anastasia V. Stepanova, Tatyana V. Bobik, Arthur O. Zalevsky, Alexander S. Zlobin, Kirill A. Konovalov, Stanislav S. Terekhov, Alexey V. Stepanov, Sofiya O. Pipiya, Olga Tags: Biological Sciences Source Type: research