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• W4200208212 abstract "Matrix metalloproteinase-1 (MMP-1) is a Zn(II) dependent endopeptidase involved in the degradation of collagen, the most abundant structural protein in the extracellular matrix of connective tissues and the human body. Herein we performed a multilevel computational analysis including molecular dynamics (MD), combined quantum mechanics/molecular mechanics (QM/MM), and quantum mechanics (QM) calculations to characterize the structure and geometry of the catalytic Zn(II) within the MMP-1 protein environment in comparison to crystallographic and spectroscopic data. The substrate's removal fine-tuned impact on the conformational dynamics and geometry of the catalytic Zn(II) center was also explored. Finally, the study examined the effect of substituting catalytic Zn(II) by Co(II) on the overall structure and dynamics of the MMP-1 ⋅ THP complex and specifically, on the geometry of the catalytic metal center. Overall, our QM/MM and QM studies were in good agreement with the MM description of the Zn(II) centers in the MD simulations." @default.
• W4200208212 created "2021-12-31" @default.
• W4200208212 creator A5010378124 @default.
• W4200208212 creator A5045488320 @default.
• W4200208212 creator A5062872772 @default.
• W4200208212 creator A5066911182 @default.
• W4200208212 creator A5068707393 @default.
• W4200208212 creator A5073814592 @default.
• W4200208212 date "2022-01-18" @default.
• W4200208212 modified "2023-10-16" @default.
• W4200208212 title "Effects of the Nature of Metal Ion, Protein and Substrate on the Catalytic Center in Matrix Metalloproteinase‐1: Insights from Multilevel MD, QM/MM and QM Studies" @default.
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• W4200208212 doi "https://doi.org/10.1002/cphc.202100680" @default.
• W4200208212 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34962038" @default.
• W4200208212 hasPublicationYear "2022" @default.

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