Results 141 to 150 of about 551,885 (316)

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

GROMACS 3.0: a package for molecular simulation and trajectory analysis [PDF]

, 2001
GROMACS 3.0 is the latest release of a versatile and very well optimized package for molecular simulation. Much effort has been devoted to achieving extremely high performance on both workstations and parallel computers.
Lindahl, E,, Hess, B, van der Spoel, D,
core  

P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY

HemaSphere, 2022
E. Beleva, I. Tsakovska, P. Alov, T. Pencheva, I. Lessigiarska, I. Pajeva   +5 more
doaj   +1 more source

Impact of Donor-Acceptor Positions to Tune Efficient Dye-Sensitized Solar Cells: DFT/TD-DFT Study

East European Journal of Physics
The anthracene molecule was adopted as a π-conjugation bridge for the D–π–A system with a nitro group CH3 and a nitro group NO2 acting as donor and acceptor groups.
F. Bahrani, S. Resan, R. Hameed, M. Al-Anber   +3 more
doaj   +1 more source

Language Models in Molecular Discovery

Under ...
Janakarajan, Nikita, Erdmann, Tim, Swaminathan, Sarath, Laino, Teodoro, Born, Jannis   +4 more
openaire   +2 more sources

Decoding the dynamic extracellular matrix in cancer—3D models and bioscaffolds rewire the rules of tumor progression

FEBS Letters, EarlyView.
Cancer progression is regulated by the dynamic matrix code of the tumor microenvironment, which influences cellular behavior and disease development. Importantly, matrix remodeling in three‐dimensional cancer models more accurately reflects in vivo conditions compared to conventional two‐dimensional systems.
Sylvia Mangani, Konstantinos Spanopoulos, Zoi Piperigkou, Nikos K. Karamanos   +3 more
wiley   +1 more source

Identification of a Shiga toxin A‐derived peptide internalized into Gb3 receptor‐bearing cells via interaction with the Shiga toxin B subunit

FEBS Letters, EarlyView.
The process of internalization of the Shiga toxin A subunit via formation of a complex with the Shiga toxin B subunit, which specifically binds to the Gb3 receptor. The peptide is designed to act as a carrier of drugs into cancer cells. Here, we explored the potential of peptides derived from the catalytic A subunit of Shiga toxin (STxA) to be drug ...
Giulia Opassi, João C. Encarnação, Valeria Napolitano, Grzegorz Dubin, Grzegorz Popowicz, Karl Andersson, U. Helena Danielson   +6 more
wiley   +1 more source

Investigating transcription factor dynamics in health and disease using FRAP

FEBS Letters, EarlyView.
FRAP analysis of GFP‐tagged transcription factors reveals how molecular mobility and target engagement change in response to drug treatment. By combining live‐cell imaging, quantitative model fitting, and statistical analysis, this approach uncovers transcription factor dynamics linked to disease mechanisms, providing a powerful framework for ...
Kannan Govindaraj, Carolina Vazquez Garzon, Jose Joaquin Velasco, Janine N. Post   +3 more
wiley   +1 more source

Protracted molecular dynamics and secondary structure introspection to identify dual-target inhibitors of Nipah virus exerting approved small molecules repurposing

Scientific Reports
Nipah virus (NiV), with its significantly higher mortality rate compared to COVID-19, presents a looming threat as a potential next pandemic, particularly if constant mutations of NiV increase its transmissibility and transmission.
Siyun Yang, Supratik Kar
doaj   +1 more source

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +1 more source