Results 101 to 110 of about 4,324 (212)
Subdiffusive-Brownian crossover in membrane proteins: a generalized Langevin equation-based approach. [PDF]
Biophys J, 2021 Di Cairano L, Stamm B, Calandrini V.
europepmc +1 more source
Protein Science, Volume 35, Issue 7, July 2026.Abstract The creatine transporter (CRT/SLC6A8) plays a key role in cellular energy homeostasis, yet the molecular mechanism underlying creatine transport remains poorly understood. Here, we reconstruct the complete transport cycle of human CRT using a hybrid simulation strategy that combines constant‐force steered molecular dynamics (cf‐sMD) with ...
Pitambar Poudel +2 more
wiley +1 more source
Meteorologische Zeitschrift, 2002 A Lagrangian particle model is used to study the dispersion of pollutants released in two different tracer experiments: Prairie Grass and Copenhagen. The model is based on a generalized form of the Langevin equation.
Jonas Da Costa Carvalho +5 more
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Kinetic Energy of a Free Quantum Brownian Particle
Entropy, 2018 We consider a paradigmatic model of a quantum Brownian particle coupled to a thermostat consisting of harmonic oscillators. In the framework of a generalized Langevin equation, the memory (damping) kernel is assumed to be in the form of exponentially ...
Paweł Bialas, Jerzy Łuczka
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Phase-space geometry of the generalized Langevin equation [PDF]
The Journal of Chemical Physics, 2009 The generalized Langevin equation is widely used to model the influence of a heat bath upon a reactive system. This equation will here be studied from a geometric point of view. A dynamical phase space that represents all possible states of the system will be constructed, the generalized Langevin equation will be formally rewritten as a pair of coupled
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The pivotal role of β‐lactone stereochemistry in the development of SARS‐CoV‐2 Mpro inhibitors
Protein Science, Volume 35, Issue 7, July 2026.Abstract From the arrival of the SARS‐CoV‐2 coronavirus in 2019 and its associated COVID‐19 pandemic, worldwide efforts have been focused on developing a drug to treat patients. The SARS‐CoV‐2 main protease (Mpro) is one of the main targets for drug design due to its key role in the virus replication and its distinguished ability to cleave peptides ...
Katarzyna Świderek, Vicent Moliner
wiley +1 more source
AlphaFold2‐Guided Cyclic Peptide Stabilizer Design to Target Protein–Protein Interactions
Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 7, Page 1356-1370, July 2026.ABSTRACT The control and modulation of protein–protein interactions (PPIs) is of central importance for the majority of biological processes and most biomedical applications. Stabilization of PPIs, besides inhibition, is of growing pharmaceutical interest.
Niklas Halbwedl, Martin Zacharias
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A Data‐Driven Multiscale Scheme for Anisotropic Finite Strain Magneto‐Elasticity
International Journal for Numerical Methods in Engineering, Volume 127, Issue 12, 30 June 2026.ABSTRACT In this work, we develop a neural network‐based, data‐driven, decoupled multiscale scheme for the modeling of structured magnetically soft magnetorheological elastomers (MREs). On the microscale, sampled magneto‐mechanical loading paths are imposed on a representative volume element containing spherical particles and an elastomer matrix, and ...
Heinrich T. Roth +4 more
wiley +1 more source
International Journal of Quantum Chemistry, Volume 126, Issue 11, June 5, 2026.The sol‐gel auto‐combustion‐fabricated Li0.5AlxFe2.5−xO4 nanoferrite with a single phase demonstrated soft magnetic characteristics. Significant changes in band gap and anisotropy were detected in the spin contributions of band structure and density of states, revealing lithium ferrites' potential for photovoltaic and spintronic applications.
Mohd. Hashim +9 more
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Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications
Advanced Science, Volume 13, Issue 31, 4 June 2026.We developed a diffusion model–based generative AI and high‐throughput screening framework that accelerates the discovery of photovoltaic ferroelectrics. By coupling AI driven crystal generation with machine learning and DFT screening, we identified Ca3P2 and LiCdP as new ferroelectric materials exhibiting strong polarization, feasible switching ...
Byung Chul Yeo +3 more
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