The application of ligand-map** molecular dynamics simulations to the rational design of peptidic modulators of protein–protein interactions
A computational ligand-map** approach to detect protein surface pockets that interact
with hydrophobic moieties is presented. In this method, we incorporated benzene molecules …
with hydrophobic moieties is presented. In this method, we incorporated benzene molecules …
Selective targeting of Aurora kinase B over A: Uncovering the structural basis for inhibitor specificity through molecular dynamics simulations
As promising therapeutic targets for various types of cancers, Aurora kinases A and B share
high sequence and structural similarity, posing a challenge for designing subtype-selective …
high sequence and structural similarity, posing a challenge for designing subtype-selective …
Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity
Y Yang, Y Shen, S Li, N **, H Liu, X Yao - Molecular BioSystems, 2012 - pubs.rsc.org
Because of the high conservation of ATP-binding sites in kinases, the quest for selective
kinase inhibitors has been increasingly urgent in recent years. The Aurora kinase family …
kinase inhibitors has been increasingly urgent in recent years. The Aurora kinase family …
MD and QM/MM Studies on Long-Chain l-α-Hydroxy Acid Oxidase: Substrate Binding Features and Oxidation Mechanism
Y Cao, S Han, L Yu, H Qian… - The Journal of Physical …, 2014 - ACS Publications
Long-chain l-α-hydroxy acid oxidase (LCHAO) is a flavin mononucleotide (FMN)-dependent
oxidase that dehydrogenates l-α-hydroxy acids to keto acids. There were two different …
oxidase that dehydrogenates l-α-hydroxy acids to keto acids. There were two different …
Peptide probes derived from pertuzumab by molecular dynamics modeling for HER2 positive tumor imaging
X Yang, Z Wang, Z **ang, D Li, Z Hu… - PLoS Computational …, 2017 - journals.plos.org
A high level of HER2 expression in breast cancer correlates with a higher tumor growth rate,
high metastatic potential, and a poor long-term patient survival rate. Pertuzumab, a human …
high metastatic potential, and a poor long-term patient survival rate. Pertuzumab, a human …
Multifunctional human transcriptional coactivator protein PC 4 is a substrate of Aurora kinases and activates the Aurora enzymes
K Dhanasekaran, S Kumari, R Boopathi… - The FEBS …, 2016 - Wiley Online Library
Positive coactivator 4 (PC 4), a human transcriptional coactivator, is involved in diverse
processes like chromatin organization and transcription regulation. It is …
processes like chromatin organization and transcription regulation. It is …
Interpreting the structural mechanism of action for MT7 and human muscarinic acetylcholine receptor 1 complex by modeling protein–protein interaction
MT7 is a selective human muscarinic acetylcholine receptor 1 (hM1) allosteric binder with
subnanomolar affinity. Understanding the binding mode of hM1–MT7 will give insights to …
subnanomolar affinity. Understanding the binding mode of hM1–MT7 will give insights to …
Exploring the structural basis of a subtype selective inhibitor for Aurora kinase B over Aurora kinase A by molecular dynamics simulations
As promising therapeutic targets for several types of cancers, Aurora kinases A and B share
remarkably high sequence and structure similarity, which render the design of subtype …
remarkably high sequence and structure similarity, which render the design of subtype …
Structural basis for binding of aurora-AG198N-INCENP complex: MD simulations and free energy calculations
K Tanneeru, L Guruprasad - Protein and Peptide Letters, 2013 - ingentaconnect.com
Aurora-A, B and C are non-receptor serine/threonine kinases in Homo sapiens. In spite of
high similarity in their sequences, they possess distinct binding partners. These kinases play …
high similarity in their sequences, they possess distinct binding partners. These kinases play …
[CITATION][C] 结肠腺癌组织 Aurora-B 和靶向 Xklp2 靶蛋白表达及意义
杨瑞琦， 王钟焰 - **老年学杂志, 2016