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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.

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Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins.

Autor: Vennelakanti V; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Nazemi A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Mehmood R; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Steeves AH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.

Publikováno v: Current opinion in structural biology [Curr Opin Struct Biol] 2022 Feb; Vol. 72, pp. 9-17. Date of Electronic Publication: 2021 Aug 10.

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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.

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A review of the current trends in computational approaches in drug design and metabolism.

Autor: Ouma, Russell B. O.¹ (AUTHOR), Ngari, Silas M.¹ (AUTHOR), Kibet, Joshua K.¹ (AUTHOR) jkibet@egerton.ac.ke

Publikováno v: Discover Public Health. 9/27/2024, Vol. 21 Issue 1, p1-31. 31p.

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Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases.

Autor: Yang Z; 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: The journal of physical chemistry letters [J Phys Chem Lett] 2019 Jul 05; Vol. 10 (13), pp. 3779-3787. Date of Electronic Publication: 2019 Jun 24.

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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.

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