Article
Chemistry, Physical
Kanjana Sirirak, Visit Vao-soongnern
Summary: The stiffness of polymer chains is closely related to the macroscopic properties of polymeric materials. This study aims to investigate the role of chain stiffness in controlling polymer crystallization. Molecular simulations show that the rate of structural formation and the degree of crystallinity are influenced by the chain stiffness parameter.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Oncology
Barbara Muz, Anas Abdelghafer, Matea Markovic, Jessica Yavner, Anupama Melam, Noha Nabil Salama, Abdel Kareem Azab
Summary: This review focuses on the eradication of cancer by targeting the endothelium surface protein E-selectin with a novel drug, uproleselan, which has shown effectiveness in inhibiting cancer cell dissemination and improving patients' overall survival by disrupting the tumor microenvironment.
Article
Polymer Science
Jinseong Kim, Jun Mo Kim, Chunggi Baig
Summary: The study resolves the controversial issue regarding the structures of confined polymer systems through atomistic and coarse-grained molecular dynamics simulations. The findings provide basic guidelines for future theoretical and experimental analyses of two-dimensional or narrowly confined polymeric systems.
Review
Immunology
Lotus Neidemire-Colley, Jeremy Robert, Antoine Ackaoui, Adrienne. M. M. Dorrance, Martin Guimond, Parvathi Ranganathan
Summary: Allogeneic hematopoietic transplantation (allo-HCT) is currently the only curative treatment for high-risk or refractory hematologic malignancies. Acute graft-versus-host disease (GVHD), a donor T cell-mediated immunological disorder, is the leading cause of non-relapse mortality (NRM) in patients post allo-HCT. Endothelial cells play a critical role in the pathogenesis of inflammation and GVHD.
FRONTIERS IN IMMUNOLOGY
(2022)
Article
Veterinary Sciences
L. Etchevers, M. S. Renna, E. M. Belotti, P. U. Diaz, N. R. Salvetti, H. H. Ortega, A. N. Amweg
Summary: ACTH treatment decreases the expression of adhesion molecules in PBMCs and endothelial cells, reducing the infiltration of PBMCs and alleviating the inflammatory response during ovulation in cows.
RESEARCH IN VETERINARY SCIENCE
(2023)
Review
Chemistry, Multidisciplinary
Deepak Ganesh, Prashant Jain, Chethan Devanur Shanthamurthy, Suraj Toraskar, Raghavendra Kikkeri
Summary: Selectins are glycoproteins expressed on activated platelets, endothelial cells, and leukocytes, playing a role in early detection and inhibition of inflammatory diseases. Functionalization of selectin-binding ligands on multivalent probes can inhibit selectin-mediated biological activity and enable direct imaging of inflammation sites.
FRONTIERS IN CHEMISTRY
(2021)
Article
Oncology
Bernadette Basilico, Ilaria Elena Palama, Stefania D'Amone, Clotilde Lauro, Maria Rosito, Maddalena Grieco, Patrizia Ratano, Federica Cordella, Caterina Sanchini, Silvia Di Angelantonio, Davide Ragozzino, Mariafrancesca Cascione, Giuseppe Gigli, Barbara Cortese
Summary: This study reveals the mechanisms of glioblastoma cell response to changes in mechanical environment stiffness, including changes in morphological features, epithelial-mesenchymal markers, EGFR and ROS expressions. In a stiffer microenvironment, the cells exhibit mesenchymal shape, fragmented morphology, higher intracellular cytosolic ROS expression, lower mitochondrial ROS expression, increased motility, and depolarized mitochondrial membrane potential.
FRONTIERS IN ONCOLOGY
(2022)
Article
Mechanics
Yin Fan, Hui-Shen Shen
Summary: A novel metamaterial incorporating origami-graphene with single crystal copper matrix has been designed, exhibiting solid microscopic structure and relatively higher stiffness. Molecular dynamics simulations confirmed the anisotropic, size-dependent, and temperature-dependent elastic properties of the origami-graphene/Cu metamaterial, with negative in-plane Poisson's ratios. Moreover, the stiffness of the origami-graphene/Cu metamaterial plates was found to be asymmetric in the linear elasticity phase.
COMPOSITE STRUCTURES
(2022)
Article
Chemistry, Physical
Pavel Smak, Igor Tvaroska, Jaroslav Koca
Summary: Tyrosine sulfation can alter the biological activity of many proteins involved in different physiological and pathophysiological conditions. The study investigated the catalytic mechanism of isoform TPST-1 using QM/MM Car-Parrinello metadynamics simulations and potential energy calculations, revealing a S(N)2 type of catalytic mechanism. Understanding the reaction mechanism of TPST-1 may aid in the rational design of transition-state TPST inhibitors.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Hematology
Joshua J. Man, Qing Lu, M. Elizabeth Moss, Brigett Carvajal, Wendy Baur, Amanda E. Garza, Roy Freeman, Marina Anastasiou, Njabulo Ngwenyama, Gail K. Adler, Pilar Alcaide, Iris Z. Jaffe
Summary: My-MR deletion reduces plaque size and macrophage accumulation, attenuates monocyte trafficking, and decreases PSGL1 expression, particularly in male mice. Activation of MR by aldosterone induces PSGL1 expression, while MR antagonist inhibits it, highlighting the role of MR in leukocyte trafficking and atherosclerotic plaque inflammation. These findings provide insights into the sexually dimorphic effects of MR activation and cardiovascular protection.
ARTERIOSCLEROSIS THROMBOSIS AND VASCULAR BIOLOGY
(2021)
Article
Chemistry, Physical
Alice Briole, Thomas Podgorski, Berengere Abou
Summary: The study introduces a technique using molecular rotors to evaluate the intracellular rheology of red blood cells, demonstrating its effectiveness in measuring cell stiffness and viscosity. This opens up new possibilities for biomedical applications, diagnosis, and disease monitoring in the study of erythrocytic diseases.
Article
Engineering, Mechanical
Choon-Peng Chng, Yoel Sadovsky, K. Jimmy Hsia, Changjin Huang
Summary: The physico-mechanical properties of nanoscale lipid vesicles play a crucial role in their interaction with biological systems. The interplay between vesicle size and stiffness is essential for understanding their biological functions and optimizing diagnostics and therapeutics. Molecular dynamics simulations reveal that the softening of nano-vesicles is closely related to changes in membrane structure, providing a valuable insight for further exploration in biophysics and biomedical applications of nano-vesicles.
EXTREME MECHANICS LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Renuka Kadirvelraj, Bhargavi M. Boruah, Shuo Wang, Digantkumar Chapla, Chin Huang, Annapoorani Ramiah, Kieran L. Hudson, Anthony R. Prudden, Geert-Jan Boons, Stephen G. Withers, Zachary A. Wood, Kelley W. Moremen
Summary: Mammalian cell surface and secreted glycoproteins exhibit diverse glycan structural diversity, including Lewis antigens synthesized by GT10 family. This study determined the crystal structures of human FUT9, an a1,3-fucosyltransferase, revealing substrate specificity determinants and providing a catalytic model. Comparisons with other GT10 fucosyltransferases and GT-B fold glycosyltransferases suggest modular evolution and specificity for Lewis antigen synthesis among mammalian GT10 fucosyltransferases.
NATURE CHEMICAL BIOLOGY
(2023)
Article
Engineering, Chemical
Zhengyu Chen, Dong Guan, Xiaojie Zhang, Ying Zhang, Suoqi Zhao, Quan Shi, Chunming Xu, Linzhou Zhang
Summary: This study proposes a mass-temperature decoupled discretization strategy for large-scale molecular-level kinetic models, aiming to reduce computational time. The method divides the reactor into isothermal segments and replaces the heat balance differential equations with algebraic equations, separating the calculations of mass balance and heat balance.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Physics, Applied
Chunfeng Cui, Yuwen Zhang, Tao Ouyang, Chao Tang, Chaoyu He, Jin Li, Mingxing Chen, Jianxing Zhong
Summary: The accurate description of phonon dispersion in 2D materials is important in condensed matter physics. This study systematically calculates the phonon spectra and transport properties of six representative 2D materials using density functional theory and machine learning interatomic potentials. The results show that the pure DFT calculation method fails to accurately describe the acoustic out-of-plane flexural dispersion in these materials, while the machine learning potentials provide a solution. Additionally, the machine learning potentials can quickly and relatively accurately obtain the lattice thermal conductivities of these materials compared to pure DFT calculations.
APPLIED PHYSICS LETTERS
(2023)