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Article

Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study.

Journal of biomolecular structure & dynamics - 1 Oct 2016

Wang Yeng-Tseng, Cheng Tian-Lu

Abstract excerpt

New Delhi metallo-beta-lactamase 1 (NDM-1) has been identified as a potential target for the treatment of multi-drug resistance bacterial infections. We used molecular docking, normal MD, SIE, QM/MM MD simulations, QM/MM GBSA binding free energy, and QM/MM GBSA alanine-scanning mutagenesis techniques to investigate interactions of the NDM-1 with 11 inhibitors (Tigecycline, BAL30072, D-captopril, Penicillin G,...

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PMID: 26488313
DOI: 10.1080/07391102.2015.1110834

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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