Results 231 to 240 of about 6,867,350 (304)

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Microscopic mechanism study of nitromethane oxidation: based on ReaxFF molecular dynamics simulation. [PDF]

RSC Adv
Deng W, Li Q, Chao Y, Chen B, Yi L.
europepmc   +1 more source

RoundMi: A quantitative method to analyze mitochondrial morphology in mitotic cells

FEBS Open Bio, EarlyView.
RoundMi is a workflow for rapid analysis of mitochondrial morphology in mitotic cells. By combining adaptive preprocessing with automated segmentation and quantification, it enables accurate measurements from single focal plane images, reducing acquisition time and computational demands while remaining compatible with high‐throughput fixed and live ...
Elmira Parvindokht Bararpour, Christine Volmert, Valentina Piano   +2 more
wiley   +1 more source

Molecular dynamics insights into the interfacial interactions of natural rubber and nylon 6,6 with carbon nanotubes. [PDF]

Nanoscale Adv
Biswas R, Urs SS.
europepmc   +1 more source

Time‐restricted feeding prior to Mycobacterium tuberculosis infection reduces tissue CD4+ T cells with limited impact on bacterial clearance

FEBS Open Bio, EarlyView.
Time‐restricted feeding (TRF) in mice increased liver fatty acid oxidation and decreased fatty acid biosynthesis. These alterations persisted when TRF was discontinued and the host was infected with Mycobacterium tuberculosis. Pre‐exposure to TRF did not alter tissue (lung and spleen) mycobacterial burden but significantly reduced CD3+ T cells in lungs
Ashish Gupta, Nidhi Yadav, Subhasmita Das, R. Rajendra Kumar Reddy, Nupur Sharma, Amol Ratnakar Suryawanshi, Jaswinder Singh Maras, Ranjan Kumar Nanda   +7 more
wiley   +1 more source

CO2 Capture by Hyperbranched Poly(alkylene imine) Thin Films: A Molecular Dynamics Simulation Approach. [PDF]

J Phys Chem B
Weber Nakamura GR, Chen J, Kwon SH, Jang SS.   +3 more
europepmc   +1 more source

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Molecular Dynamics Study of Hydrogen Release from NaH Using Machine Learning Potential. [PDF]

Materials (Basel)
Feng C, Zhang Y, Zhang X, Chang S, Zhang F, Cao L, Dong J, Wang R.   +7 more
europepmc   +1 more source

Directed evolution of enzymes at the crossroads of tradition and innovation

FEBS Open Bio, EarlyView.
An iterative cycle of data‐driven enzyme optimization comprising four stages: genetic diversification of a template enzyme, expression of protein variants, high‐throughput evaluation, and machine‐learning‐guided redesign of the next variant library.
Maria Tomkova, Andrej Mirossay, Erik Sedlak   +2 more
wiley   +1 more source

Integrating molecular dynamics simulations to enable rational assembly of immune signals for immunotherapy.

Nanoscale Horiz
Froimchuk E, Jain M, Sahoo A, Edwards C, Shah S, Oakes RS, Matysiak S, Jewell CM.   +7 more
europepmc   +1 more source