Yuemin Liu
University of Toledo
6 Papers
53 Citations
Yuemin Liu is an academic researcher from University of Toledo. The author has contributed to research in topics: Chemistry & Medicine. The author has an hindex of 2, co-authored 2 publications.
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Papers
Molecular determinants for ATP-binding in proteins: a data mining and quantum chemical analysis.
TL;DR: A large-scale data mining of the Protein Data Bank is carried out to analyze molecular determinants for recognition of the adenine moiety of ATP by proteins, confirming the importance of the widely known hydrogen bonding and finding out that cation-pi interactions betweenadenine base and positively charged residues (Lys and Arg) and pi-pi stacking interactions between adenin base and surrounding aromatic residues (Phe, Tyr, Trp).
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Multiple intermolecular interaction modes of positively charged residues with adenine in ATP-binding proteins.
TL;DR: A large-scale data mining of the Protein Data Bank was carried out to analyze molecular determinants for recognition of ATP, in particular, the adenine base, by ATP-binding proteins, and a novel distribution pattern of charged residues around theAdenosine 5'-triphosphate base was discovered.
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Characterization of Acetylation of Histone H3 at Lysine 9 in the Trigeminal Ganglion of a Rat Trigeminal Neuralgia Model
TL;DR: A regulatory mechanism in which the phosphate groups transferred from activated ERK and LRRK2 to HDAC3 caused genome-scale deacetylation at H3K9 and resulted in the silencing of a large number of genes in TN is identified.
Pharmacophore Oriented MP2 Characterization of Charge Distribution for Anti-SARS-CoV-2 Inhibitor Nirmatrelvir
TL;DR: In this paper , the authors used the second order Møller-Plesset (MP2) perturbation theory and density functional theory (DFT) Becke, 3-parameter, Lee-Yang-Parr (B3LYP) and Minnesota 2006 local functional (M06L) calculations to optimize structure of nirmatrelvir and compute the Merz-Kollman electrostatic potential (MK ESP), natural population analysis (NPA), Hirshfeld, charge model 5 (CM5), and mulliken partial charges.
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QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin
Yuemin Liu,Hana F. Sulaiman,B. R. Johnson,Rulong Ma,Yunxiang Gao,Harshica Fernando,Ananda S. Amarasekara,Andrea Ashley-Oyewole,Huajun Fan,Heaven N. Ingram,James M. Briggs +10 more
TL;DR: Intermolecular interaction between key residue N501 of the epitope on SARS-CoV-2 RBD and screening antibody B38 was studied using the QM/MM and QM approach as discussed by the authors .
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