Results 161 to 170 of about 94,977 (261)

Self-Guided Molecular Simulation Methods. [PDF]

Int J Mol Sci
Wu X, Brooks BR.
europepmc   +1 more source

Conformational dynamics in insulin receptor kinase reveal a type III allosteric pocket

Protein Science, Volume 35, Issue 2, February 2026.
Abstract Allosteric modulation is a promising strategy for selective kinase inhibition, yet structural insights into allosteric pockets remain limited across the human kinome. In this work, we present comprehensive characterization of a type III allosteric pocket in the insulin receptor kinase (IRK), integrating structural, conformational, and ...
Jyoti Verma, Harish Vashisth
wiley   +1 more source

Study of the effect of pinning size on the critical current density in a superconducting tape with a Moiré triangular pinning array at magic angles. [PDF]

Sci Rep
Ghanavati F, Hosseini M, Owjifard Z, Moftakharzadeh A.   +3 more
europepmc   +1 more source

Molecular Dynamics Analysis of Inhibitor Binding Interactions in the Vibrio cholerae Respiratory Complex NQR

Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 2, Page 649-659, February 2026.
ABSTRACT The sodium‐pumping ubiquinone oxidoreductase sodium pumping quinone reductase (NQR) is an important enzyme in the respiratory chain of multiple pathogenic gram‐negative bacteria. NQR has been proposed as a viable antibiotic target due to its importance in supporting energy‐consuming reactions and its absence in human cells.
Joseph. A. DePaolo‐Boisvert, Karina Tuz, David. D. L. Minh, Oscar X. Juarez   +3 more
wiley   +1 more source

Quantum dynamics and squeezing in a noiseless cavity mode driven by a coherent three-level atom. [PDF]

Sci Rep
Awol B, Mekuye B, Tamina M.
europepmc   +1 more source

Iterative Modeling via Structural Diffusion (IMSD): Exploring Fold‐Switching Pathways in Metamorphic Proteins Using AlphaFold2‐Based Generative Diffusion Model UFConf

Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 2, Page 633-648, February 2026.
ABSTRACT Metamorphic proteins (MPs) can fold into two or more distinct spatial structures. Increasing interest in MPs has spurred the search for computational tools to predict proteins fold‐switching potential and model their refolding pathways. Here we address this problem by using the recently reported generative diffusion predictor UFConf, based on ...
Dmitrii A. Luzik, Nikolai R. Skrynnikov
wiley   +1 more source

On the Stochastic Dynamics for the Regularized Kappa-Distributed Plasmas. [PDF]

Entropy (Basel)
Guo R.
europepmc   +1 more source

Metal‐Coordination Specificity and Structural Dynamics of C. elegans Metallothionein I: Insights From 3D Modeling and MD Simulations

Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 2, Page 620-632, February 2026.
ABSTRACT Metallothioneins (MTLs) are small, cysteine‐rich proteins known for their ability to bind metal ions and exhibit flexible, disordered structures. The structural and functional characteristics of metallothionein I (MTL‐1) from Caenorhabditis elegans were investigated, focusing on its behavior in both metal free (MTL‐1 Apo) and metal‐bond states
Nilvea Ramalho de Oliveira, Andrei Santos Siqueira, Paulo Sérgio Alves Bueno, Evonnildo Costa Gonçalves, Juliano Zanette   +4 more
wiley   +1 more source

A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics. [PDF]

Nat Commun
Liu S, Du W, Xu H, Li Y, Li Z, Bhethanabotla V, Yan D, Borgs C, Anandkumar A, Guo H, Chayes J.   +10 more
europepmc   +1 more source

Origin of the Magnetization Anisotropy of Superparamagnetic Beads

Small, Volume 22, Issue 9, 12 February 2026.
Superparamagnetic beads are widely employed to study the mechanics of biomolecules with magnetic tweezers. It is shown that the residual anisotropy of the beads is due to averaging over a finite number of randomly oriented nanoparticles contained in the beads. Pinning of the anisotropic beads in the field causes low and high‐frequency noise in magnetic
Sebastian Belau, Fabian Welzel, Dominik J. Kauert, Aidin Lak, Ralf Seidel   +4 more
wiley   +1 more source