Markov state models and molecular dynamics simulations reveal the conformational transition of the intrinsically disordered hypervariable region of K-Ras4B to the …
K-Ras4B, the most frequently mutated Ras isoform in human tumors, plays a vital part in cell
growth, differentiation, and survival. Its tail, the C-terminal hypervariable region (HVR), is …
growth, differentiation, and survival. Its tail, the C-terminal hypervariable region (HVR), is …
Frontiers and Challenges of Computing ncRNAs Biogenesis, Function and Modulation
Non-coding RNAs (ncRNAs), generated from nonprotein coding DNA sequences, constitute
98–99% of the human genome. Non-coding RNAs encompass diverse functional classes …
98–99% of the human genome. Non-coding RNAs encompass diverse functional classes …
Decoding the conformational selective mechanism of FGFR Isoforms: A comparative molecular dynamics simulation
M Zhang, M Yasen, S Lu, DN Ma, Z Chai - Molecules, 2023 - mdpi.com
Fibroblast growth factor receptors (FGFRs) play critical roles in the regulation of cell growth,
differentiation, and proliferation. Specifically, FGFR2 gene amplification has been implicated …
differentiation, and proliferation. Specifically, FGFR2 gene amplification has been implicated …
The role of conformational dynamics and allostery in the control of distinct efficacies of agonists to the glucocorticoid receptor
Y Shi, S Cao, D Ni, J Fan, S Lu, M Xue - Frontiers in Molecular …, 2022 - frontiersin.org
Glucocorticoid receptor (GR) regulates various cellular functions. Given its broad influence
on metabolic activities, it has been the target of drug discovery for decades. However, how …
on metabolic activities, it has been the target of drug discovery for decades. However, how …
Structural and energetic insights into the selective inhibition of PKMYT1 against WEE1
X Qi, G Li, J Liu, L Mou, Y Zhang, S Guo… - Journal of …, 2024 - Taylor & Francis
Protein kinase, membrane-associated tyrosine/threonine 1 (PKMYT1), a member of the WEE
family and responsible for the regulation of CDK1 phosphorylation, has been considered a …
family and responsible for the regulation of CDK1 phosphorylation, has been considered a …
Mechanistic Insights into the Protection Effect of Argonaute–RNA Complex on the HCV Genome
H Zhuang, D Ji, J Fan, M Li, R Tao, K Du, S Lu, Z Chai… - Biomolecules, 2022 - mdpi.com
While host miRNA usually plays an antiviral role, the relentless tides of viral evolution have
carved out a mechanism to recruit host miRNA as a viral protector. By complementing miR …
carved out a mechanism to recruit host miRNA as a viral protector. By complementing miR …
Understanding the P-loop conformation in the determination of inhibitor selectivity toward the hepatocellular carcinoma-associated dark kinase STK17B
C Liu, Z Li, Z Liu, S Yang, Q Wang… - Frontiers in Molecular …, 2022 - frontiersin.org
As a member of the death-associated protein kinase family of serine/threonine kinases, the
STK17B has been associated with diverse diseases such as hepatocellular carcinoma …
STK17B has been associated with diverse diseases such as hepatocellular carcinoma …
Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations
S Cao, C Tan, A Fei, G Hu, M Fu, J Lv - Journal of Molecular Modeling, 2023 - Springer
Objective RET (rearranged during transfection) kinase, as a transmembrane receptor
tyrosine kinase, is a therapeutic target for several human cancer such as non-small cell lung …
tyrosine kinase, is a therapeutic target for several human cancer such as non-small cell lung …
Insights into the allosteric effect of SENP1 Q597A mutation on the hydrolytic reaction of SUMO1 via an integrated computational study
M Ji, Z Chai, J Chen, G Li, Q Li, M Li, Y Ding, S Lu, G Ju… - Molecules, 2022 - mdpi.com
Small ubiquitin-related modifier (SUMO)-specific protease 1 (SENP1) is a cysteine protease
that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO …
that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO …
Mechanistic insights into the role of calcium in the allosteric regulation of the calmodulin-regulated death-associated protein kinase
X Li, B Li, J Li, M Yang, Y Bai, K Chen… - Frontiers in Molecular …, 2022 - frontiersin.org
Calcium (Ca2+) signaling plays an important role in the regulation of many cellular
functions. Ca2+-binding protein calmodulin (CaM) serves as a primary effector of calcium …
functions. Ca2+-binding protein calmodulin (CaM) serves as a primary effector of calcium …