Results 61 to 70 of about 8,584,903 (389)

Coarse graining molecular dynamics with graph neural networks. [PDF]

Journal of Chemical Physics, 2020
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at an atomic resolution.
B. Husic, N. Charron, Dominik Lemm, Jiang Wang, Adrià Pérez, Maciej Majewski, Andreas Krämer, Yaoyi Chen, S. Olsson, G. de Fabritiis, F. Noé, C. Clementi   +11 more
semanticscholar   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source

In situ and real-time ultrafast spectroscopy of photoinduced reactions in perovskite nanomaterials

Nature Communications
By employing two synchronized mode-locked femtosecond lasers and interferometric detection of the pump-probe spectra—referred to as asynchronous and interferometric transient absorption—we have developed a method for broad dynamic range and rapid data ...
Gi Rim Han, Mai Ngoc An, Hyunmin Jang, Noh Soo Han, JunWoo Kim, Kwang Seob Jeong, Tai Hyun Yoon, Minhaeng Cho   +7 more
doaj   +1 more source

Onset of slow dynamics in difluorotetrachloroethane glassy crystal

, 2005
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal.
E. Cochin, F. Affouard, F. Danède, Götze W., Ivanov E. N., M. Descamps, R. Decressain, Schilling R., Sherwood J. N., W. Haeussler   +9 more
core   +1 more source

Molecular Dynamics of Yukawa System using the Fast Multipole Method [PDF]

, 2001
In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari, Totsuji, Chieko, Totsuji, Hiroo, Tsuruta, Kenji   +3 more
core   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Molecular Dynamics at Low Time Resolution

, 2010
The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of motion needs ...
Faccioli, Pietro
core   +1 more source

Control-volume representation of molecular dynamics [PDF]

, 2012
A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions. The Lagrangian
A. I. Borisenko, C. Hirsch, D. C. Rapaport, D. Dini, D. J. Evans, D. M. Heyes, E. R. Smith, M. C. Potter, M. P. Allen, O. Reynolds, O. Zienkiewicz, S. Nemat-Nasser, T. A. Zaki, V. Thankoppan, W. A. Strauss, W. G. Hoover   +15 more
core   +2 more sources

By dawn or dusk—how circadian timing rewrites bacterial infection outcomes

FEBS Letters, EarlyView.
The circadian clock shapes immune function, yet its influence on infection outcomes is only beginning to be understood. This review highlights how circadian timing alters host responses to the bacterial pathogens Salmonella enterica, Listeria monocytogenes, and Streptococcus pneumoniae revealing that the effectiveness of immune defense depends not only
Devons Mo, Catherine S. Palmer, Jacqueline M. Kimmey   +2 more
wiley   +1 more source

Molecular Dynamics Simulations of Detonation Instability

, 2008
After making modifications to the Reactive Empirical Bond Order potential for Molecular Dynamics (MD) of Brenner et al. in order to make the model behave in a more conventional manner, we discover that the new model exhibits detonation instability, a ...
Andrew J. Heim, Edward M. Kober, Niels Grønbech-Jensen, Timothy C. Germann, W. Fickett   +4 more
core   +1 more source