Results 81 to 90 of about 9,913,960 (313)

Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit

, 2010
Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource.
Ge, W, Ge, Wei, Li, Jinghai, Ren, Ying, Xu, Ji, Yang, Xiaozhen, Yu, Xiang   +6 more
core   +1 more source

Survivin and Aurora Kinase A control cell fate decisions during mitosis

Molecular Oncology, EarlyView.
Aurora A interacts with survivin during mitosis and regulates its centromeric role. Loss of Aurora A activity mislocalises survivin, the CPC and BubR1, leading to disruption of the spindle checkpoint and triggering premature mitotic exit, which we refer to as ‘mitotic slippage’.
Hana Abdelkabir, Shalitha Wickrama Arachchige, Sally P. Wheatley   +2 more
wiley   +1 more source

Star Formation in Transient Molecular Clouds

, 2003
We present the results of a numerical simulation in which star formation proceeds from an initially unbound molecular cloud core. The turbulent motions, which dominate the dynamics, dissipate in shocks leaving a quiescent region which becomes ...
Bonnell, Ian A., Clark, Paul C.
core   +2 more sources

Peroxidasin enables melanoma immune escape by inhibiting natural killer cell cytotoxicity

Molecular Oncology, EarlyView.
Peroxidasin (PXDN) is secreted by melanoma cells and binds the NK cell receptor NKG2D, thereby suppressing NK cell activation and cytotoxicity. PXDN depletion restores NKG2D signaling and enables effective NK cell–mediated melanoma killing. These findings identify PXDN as a previously unrecognized immune evasion factor and a potential target to improve
Hsu‐Min Sung, David Bickel, Lena C. M. Krause, Daria Ezeriņa, Christian Ickes, Julian Wojtachnia, Christine S. Gibhardt, Magdalena Shumanska, Khadija Wahni, Andrea Paluschkiwitz, Julia Malo Pueyo, Ekaterina Baranova, Wim Vranken, Hedwig Stanisz, Ioana Stejerean‐Todoran, Michael P. Schön, Joris Messens, Ivan Bogeski   +17 more
wiley   +1 more source

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Scientific Reports
In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation.
Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Vahideh Hadigheh Rezvan   +4 more
doaj   +1 more source

Graphene-based tortional resonator from molecular dynamics simulation

, 2011
Molecular dynamics simulations are performed to study graphene-based torsional mechanical resonators. The quality factor is calculated by $Q_{F}=\omega\tau/2\pi$, where the frequency $\omega$ and life time $\tau$ are obtained from the correlation ...
Jiang, Jin-Wu, Wang, Jian-Sheng
core   +1 more source

Rethinking plastic waste: innovations in enzymatic breakdown of oil‐based polyesters and bioplastics

FEBS Open Bio, EarlyView.
Plastic pollution remains a critical environmental challenge, and current mechanical and chemical recycling methods are insufficient to achieve a fully circular economy. This review highlights recent breakthroughs in the enzymatic depolymerization of both oil‐derived polyesters and bioplastics, including high‐throughput protein engineering, de novo ...
Elena Rosini, Nicolò Antonelli, Gianluca Molla   +2 more
wiley   +1 more source

entos: A Quantum Molecular Simulation Package

, 2019
We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and otherprocesses, with particular focus on mean-field and quantum embedding methods for
F. Manby, Thomas F. Miller, P. J. Bygrave, Feizhi Ding, T. Dresselhaus, Fidel A. Batista-Romero, A. Buccheri, C. Bungey, Sebastian J. R. Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, T. Tsuchiya, Matthew Welborn, Timothy C. Wiles, Zack Williams   +15 more
semanticscholar   +1 more source

Molecular simulation of liquid crystals

Molecular Physics, 2019
This article reviews recent progress in the computer simulation of liquid crystals at the molecular level. It covers the use of simple rigid-body models of the constituent molecules, and more detailed modelling via atomistic force fields. Bulk mesophases,
M. P. Allen
semanticscholar   +1 more source

Homologous expression and purification of human HAX‐1 for structural studies

FEBS Open Bio, EarlyView.
This research protocol provides detailed instructions for cloning, expressing, and purifying large quantities of the intrinsically disordered human HAX‐1 protein, N‐terminally fused to a cleavable superfolder GFP, from mammalian cells. HAX‐1 is predicted to undergo posttranslational modifications and to interact with membranes, various cellular ...
Mariana Grieben
wiley   +1 more source