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Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase.

Autor: Nazemi A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Steeves AH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kastner DW; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2022 Jun 09; Vol. 126 (22), pp. 4069-4079. Date of Electronic Publication: 2022 May 24.

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning.

Autor: Nandy A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Duan C; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Taylor MG; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Steeves AH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Publikováno v: Chemical reviews [Chem Rev] 2021 Aug 25; Vol. 121 (16), pp. 9927-10000. Date of Electronic Publication: 2021 Jul 14.

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation.

Autor: Yang Z; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139., Mehmood R; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139., Wang M; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139.; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139., Qi HW; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139., Steeves AH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139.

Publikováno v: Reaction chemistry & engineering [React Chem Eng] 2019 Feb 01; Vol. 4 (2), pp. 298-315. Date of Electronic Publication: 2018 Nov 29.