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Rimsha Mehmood - Publications

Affiliations: 
2016-2021 Massachusetts Institute of Technology, Cambridge, MA, United States 
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6 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Mehmood R, Kulik HJ. Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics. Methods in Molecular Biology (Clifton, N.J.). 2397: 227-248. PMID 34813067 DOI: 10.1007/978-1-0716-1826-4_12  0.684
2021 Vennelakanti V, Nazemi A, Mehmood R, Steeves AH, Kulik HJ. Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Current Opinion in Structural Biology. 72: 9-17. PMID 34388673 DOI: 10.1016/j.sbi.2021.07.004  0.649
2020 Vennelakanti V, Qi HW, Mehmood R, Kulik HJ. When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins. Chemical Science. 12: 1147-1162. PMID 35382134 DOI: 10.1039/d0sc05084a  0.51
2020 Jonnalagadda R, Del Rio Flores A, Cai W, Mehmood R, Narayanamoorthy M, Ren C, Zaragoza JPT, Kulik HJ, Zhang W, Drennan CL. Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase. The Journal of Biological Chemistry. PMID 33361191 DOI: 10.1074/jbc.RA120.015932  0.556
2020 Mehmood R, Kulik HJ. Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase. Journal of Chemical Theory and Computation. PMID 32243149 DOI: 10.1021/acs.jctc.0c00153  0.619
2019 Yang Z, Mehmood R, Wang M, Qi HW, Steeves AH, Kulik HJ. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation. Reaction Chemistry & Engineering. 4: 298-315. PMID 31572618 DOI: 10.1039/C8RE00213D  0.658
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