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Methods in Molecular Biology (Clifton, N.J.)|November 23, 2021
Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme DynamicsRimsha Mehmood, Heather J KulikJournal of Chemical Theory and Computation|April 4, 2020
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA MethyltransferaseRimsha Mehmood, Heather J KulikChemical Science|April 6, 2022
When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteinsVyshnavi Vennelakanti, Helena W Qi, Rimsha Mehmood, et al.Current Opinion in Structural Biology|August 13, 2021
Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteinsVyshnavi Vennelakanti, Azadeh Nazemi, Rimsha Mehmood, et al.Reaction Chemistry & Engineering|October 2, 2019
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulationZhongyue Yang, Rimsha Mehmood, Mengyi Wang, et al.The Journal of Biological Chemistry|December 28, 2020
Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylaseRohan Jonnalagadda, Antonio Del Rio Flores, Wenlong Cai, et al.Journal of Chemical Information and Modeling|June 3, 2025
Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity RelationshipsHeather J KulikThe Journal of Chemical Physics|July 3, 2015
Perspective: Treating electron over-delocalization with the DFT+U methodHeather J KulikPhysical Chemistry Chemical Physics : PCCP|July 31, 2018
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transferHeather J KulikThe Journal of Chemical Physics|September 28, 2010
Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approachHeather J Kulik, Nicola MarzariPageof 18