Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations-Reference-Cited by-同舟云学术

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Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations

Published:2020-09-05 Issue:4 Volume:121 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Khrenova Maria G.¹²^ORCID,Levina Elena O.¹,Tsirelson Vladimir G.¹³^ORCID

Affiliation:

1. Bach Institute of Biochemistry Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences Moscow Russia

2. Lomonosov Moscow State University Moscow Russia

3. Mendeleev University of Chemical Technology of Russia Moscow Russia

Funder

Russian Science Foundation

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26451

Reference34 articles.

1. QM/MM Methods for Biomolecular Systems

2. Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review

3. Transition Metal Ion Interactions with Disordered Amyloid-β Peptides in the Pathogenesis of Alzheimer’s Disease: Insights from Computational Chemistry Studies

4. Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

5. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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