The conformational dynamics of Hepatitis C Virus E2 glycoprotein with the increasing number of N-glycosylation unraveled by molecular dynamics simulations
Abstract The Hepatitis C Virus (HCV), responsible for causing hepatitis and a significant
contributor to liver disorders, presents a challenge for treatment due to its high genetic …
contributor to liver disorders, presents a challenge for treatment due to its high genetic …
Mutations influence the conformational dynamics of the GDP/KRAS complex
C Shen, J Yin, M Wang, Z Yu, X Xu, Z Zhou… - Journal of …, 2024 - Taylor & Francis
Mutations near allosteric sites can have a significant impact on the function of KRAS. Three
specific mutations, K104Q, G12D/K104Q, and G12D/G75A, which are located near allosteric …
specific mutations, K104Q, G12D/K104Q, and G12D/G75A, which are located near allosteric …
Computational investigation of impact of Pb (II) and Ni (II) ions on hUNG enzyme: insights from molecular dynamics simulations
PR Paligaspe, S Weerasinghe… - Journal of …, 2024 - Taylor & Francis
Human uracil DNA glycosylase (hUNG), a crucial player in the initiation of the base excision
repair pathway, is susceptible to alterations in function and conformation induced by the …
repair pathway, is susceptible to alterations in function and conformation induced by the …
Accelerated molecular dynamics study to compare the thermostability of Bacillus licheniformis and Aspergillus niger α-amylase
U Baroroh, NS Chantika, ARR Firdaus… - Journal of …, 2023 - Taylor & Francis
The thermostability of enzymes plays a significant role in the starch hydrolysis process in the
industry. The structural difference between thermostable Bacillus licheniformis α-amylase …
industry. The structural difference between thermostable Bacillus licheniformis α-amylase …
Probing the mechanisms of hydrazide-based HDAC inhibitors binding to HDAC3 using Gaussian accelerated molecular dynamics (GaMD) simulations
F Guo, H Yang, X Bai, J Li, W Han… - Journal of Biomolecular …, 2023 - Taylor & Francis
Histone deacetylases (HDACs) have emerged as promising targets for anticancer drug
development. They regulate gene expression by removing acetyl groups from lysine …
development. They regulate gene expression by removing acetyl groups from lysine …