Results 121 to 130 of about 11,438,583 (298)

MagmaFlow: A desktop platform for artificial intelligence‐driven expression analysis

FEBS Open Bio, EarlyView.
MagmaFlow is a free, no‐code platform for gene expression analysis. It generates interactive volcano plots, links genes to literature, pathways, and diseases, prioritizes candidates using millions of publications, identifies affected biological processes, builds network diagrams, and exports publication‐ready figures and reports for macOS and Windows ...
Carlos E. Buss, Ao Li, Eduardo H. Gilglioni, Mayank Bansal, Sumeet Pal Singh, Latifa Bakiri, Alessandra K. Cardozo, Esteban N. Gurzov   +7 more
wiley   +1 more source

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers. [PDF]

Data Brief, 2020
Silvarajoo S, Osman UM, Kamarudin KH, Razali MH, Yusoff HM, Bhat IUH, Rozaini MZH, Juahir Y.   +7 more
europepmc   +1 more source

A fast, convenient, polarizable electrostatic model for molecular dynamics [PDF]

We present an efficient polarizable electrostatic model, utilizing typed, atom-centered, polarizabilities and the fast direct approximation, designed for efficient use in molecular dynamics (MD) simulations.
Michael K., Gilson, Michael, Schauperl, David L., Mobley, Liangyue, Wang, Christopher, Bayly   +4 more
core   +2 more sources

Importin 7 mediates the nuclear import of HIV‐1 integrase via a specific interacting interface

FEBS Open Bio, EarlyView.
HIV‐1 integrase enables viral DNA integration into the host genome. By binding to the core domain of the host protein Importin 7 via its C‐terminal domain, the integrase is transported across the nuclear membrane into the nucleus, where integration of the viral genome into host DNA takes place. This translocation is a critical step for subsequent viral
Juana Bana, Avigail Yariv, Tal Oppenheim, Hadar Amartely, Dana Reichmann, Oded Livnah   +5 more
wiley   +1 more source

Solvent-dependent spectroscopic, molecular reactivity, FT-IR, FT-Raman, UV–Vis, NMR, frontier orbital analyses and electronic properties of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate: A TD-DFT and molecular docking perspective

Results in Chemistry
The quantum chemical and molecular docking investigations of (2-ethoxyphenyl) N-[(4,6-dimethoxypyrimidin-2-yl) carbamoyl] sulfamate (EDPCS) were performed using the functional theory B3LYP combined with 6-311G (d,p) method. The optimized bond lengths and
L. Sasikala, M. Prabhaharan
doaj   +1 more source

Kinetic model based on molecular mechanism for action potential [PDF]

, 2011
The Hodgkin-Huxley model for action potentials has been widely used but was not built on a microscopic description of the neuronal membrane. Through molecular dynamics simulations, the molecular mechanism of the channel currents is becoming clear ...
Lizhong Xu
core  

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

, 2019
A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree–Fock and density functional theory levels.
Dmitri G. Fedorov (149136), Vladimir Mironov (71234), Yuri Alexeev (2555059), Anton Brekhov (6945389)   +3 more
core   +1 more source

Malformin A1–mediated cytotoxicity in ovarian cancer cells occurs through pyroptosis and autophagy

FEBS Open Bio, EarlyView.
This study investigated the effects of the natural compound Malformin A1 (MA1) on the cytoskeleton that regulates cell proliferation and migration. Disruption of the cytoskeleton can impair these processes and promote cancer cell death. MA1 disrupted cytoskeletal organization, induced DNA damage, inflammation, activated autophagy, and pyroptosis ...
Nada Abdullah Hassan, Ikram A. Burney, Shika Hanif Malgundkar, Siva Ramamoorthy, Ressin Varghese, Mohamed A. Al‐Kindi, Hamad Al Riyami, Shadia Al Bahlani, Sergey Dobretsov, Syed Imran Hassan, Benjamin K. Tsang, Yahya Tamimi   +11 more
wiley   +1 more source

A three-dimensional electrostatic actuator with a locking mechanism for a new generation of atom chips

, 2004
A micromachined three-dimensional electrostatic actuator that is optimized for aligning and tuning optical microcavities on atom chips is presented. The design of the 3D actuator is outlined in detail, and its characteristics are verified by analytical ...
Trupke, M, Trupke M,, Kraft, Michael, Eriksson, SJ, Moktadir, Z, Bagnall, Darren, Eriksson, S, Hinds, E A, Gollasch, C O, Hinds, EA, Moktadir, Zak, Gollasch, CO, Bagnall, DM   +12 more
core   +1 more source

Optimizing photoexcitation conditions for time‐resolved X‐ray solution scattering experiments

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering (TR‐XSS) is a powerful technique to visualize how proteins change their structure in real time after light activation. Selecting the right laser photoexcitation conditions—fluence, excitation geometry, and sample refresh rate—is critical to maximize the experimental signal while avoiding unwanted side effects ...
Matteo Levantino
wiley   +1 more source