Rimsha Mehmood

发表

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins

H. Kulik, Helena W. Qi, Vyshnavi Vennelakanti, 2020, Chemical science.

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

H. Kulik, A. Steeves, Helena W. Qi, 2018, Reaction chemistry & engineering.

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

H. Kulik, Rimsha Mehmood, 2020, Journal of chemical theory and computation.

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

H. Kulik, A. Steeves, Helena W. Qi, 2018, ACS Catalysis.

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins

H. Kulik, Helena W. Qi, Vyshnavi Vennelakanti, 2020, Chemical science.

Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase

H. Kulik, C. Drennan, Wenjun Zhang, 2020, The Journal of biological chemistry.

Mechanistic Insights into Substrate Positioning That Distinguish Non-heme Fe(II)/α-Ketoglutarate-Dependent Halogenases and Hydroxylases

H. Kulik, Rimsha Mehmood, D. Kastner, 2023, ACS Catalysis.

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

H. Kulik, A. Steeves, Vyshnavi Vennelakanti, 2021, Current opinion in structural biology.

Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases

H. Kulik, Vyshnavi Vennelakanti, Rimsha Mehmood, 2021, ACS Catalysis.

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

H. Kulik, Vyshnavi Vennelakanti, Rimsha Mehmood, 2022, ACS Catalysis.

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

H. Kulik, Vyshnavi Vennelakanti, Rimsha Mehmood, 2021 .

Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics.

H. Kulik, Rimsha Mehmood, 2021, Methods in molecular biology.