Computational modeling of realistic cell membranes

SJ Marrink, V Corradi, PCT Souza, HI Ingolfsson… - Chemical …, 2019 - ACS Publications
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

Molecular dynamics simulation techniques and their application to aroma compounds/cyclodextrin inclusion complexes: A review

X Kou, D Su, F Pan, X Xu, Q Meng, Q Ke - Carbohydrate Polymers, 2024 - Elsevier
Homeostatic technologies play a crucial role in maintaining the quality and extending the
service life of aroma compounds (ACs). Commercial cyclodextrins (CDs) are commonly …

[HTML][HTML] Molecular recognition of morphine and fentanyl by the human μ-opioid receptor

Y Zhuang, Y Wang, B He, X He, XE Zhou, S Guo… - Cell, 2022 - cell.com
Morphine and fentanyl are among the most used opioid drugs that confer analgesia and
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …

Structure of SARS-CoV-2 membrane protein essential for virus assembly

Z Zhang, N Nomura, Y Muramoto, T Ekimoto… - Nature …, 2022 - nature.com
The coronavirus membrane protein (M) is the most abundant viral structural protein and
plays a central role in virus assembly and morphogenesis. However, the process of M …

Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor

CS Lupala, Y Ye, H Chen, XD Su, H Liu - Biochemical and biophysical …, 2022 - Elsevier
The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to more than 270 million
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …

Terahertz photons inhibit cancer cells long term by suppressing nano telomerase activity

J Yin, K Wu, Y Yu, Y Zhong, Z Song, C Chang, G Liu - ACS nano, 2024 - ACS Publications
Telomeres are nanoscale DNA–protein complexes to protect and stabilize chromosomes.
The reexpression of telomerase in cancer cells is a key determinant crucial for the infinite …

In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hinges

B Turoňová, M Sikora, C Schürmann, WJH Hagen… - Science, 2020 - science.org
The spike protein (S) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is
required for cell entry and is the primary focus for vaccine development. In this study, we …

Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

SP Kadaoluwa Pathirannahalage… - Journal of chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …