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7 results in Authors: Rimsha Mehmood

Biological and Medicinal Chemistry

Working Paper

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Rimsha Mehmood, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 22 October 2018

729

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Biological and Medicinal Chemistry

Working Paper

Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/alpha-ketoglutarate-dependent Halogenases and Hydroxylases

David Kastner, Aditya Nandy, Rimsha Mehmood, Heather Kulik

Version 1 posted 01 September 2022

461

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Biological and Medicinal Chemistry

Working Paper

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather Kulik

Version 1 posted 05 July 2021

424

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Theoretical and Computational Chemistry

Working Paper

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Rimsha Mehmood, Heather Kulik

Version 1 posted 18 February 2020

715

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Biological and Medicinal Chemistry

Working Paper

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

Vyshnavi Vennelakanti, Rimsha Mehmood, Heather Kulik

Version 1 posted 17 January 2022

325

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Theoretical and Computational Chemistry

Working Paper

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 26 September 2018

514

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Biological and Medicinal Chemistry

Working Paper

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, Heather Kulik

Version 1 posted 14 September 2020

447

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7 results in Rimsha Mehmood in Authors: Rimsha Mehmood

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/alpha-ketoglutarate-dependent Halogenases and Hydroxylases

Revealing Substrate Positioning Dynamics in Non-heme Fe(II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

7 results in Authors: Rimsha Mehmood