Results 61 to 70 of about 7,568,994 (301)
Internal lipid bilayer friction coefficient from equilibrium canonical simulations
Journal of Physics Communications, 2023 A fundamental result in the theory of Brownian motion is the Einstein-Sutherland relation between mobility and diffusion constant. Any classical linear response transport coefficient obeys a similar Einstein-Helfand relation.
Othmene Benazieb +2 more
doaj +1 more source
Aggregation of Amyloidogenic Peptide Uperin—Molecular Dynamics Simulations
Molecules, 2023 Uperin 3.5 is a remarkable natural peptide obtained from the skin of toadlets comprised of 17 amino acids which exhibits both antimicrobial and amyloidogenic properties.
Elena Ermakova +5 more
doaj +1 more source
Molecular Oncology, EarlyView.Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq +8 more
wiley +1 more source
Exploring SIMD for molecular dynamics, using Intel Xeon processors and Intel Xeon Phi coprocessors [PDF]
, 2013 We analyse gather-scatter performance bottlenecks in molecular dynamics codes and the challenges that they pose for obtaining benefits from SIMD execution. This analysis informs a number of novel code-level and algorithmic improvements to Sandia's miniMD
Jarvis, S. A.; id_orcid +9 more
core +1 more source
Molecular simulations of cavitation bubble dynamics
Frontiers in PhysicsWe study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using molecular dynamics (MD) simulations. This investigation maps the onset and early development stages of cavitation at the nanoscale. We study
Yuequn Fu, Eirik Grude Flekkøy
doaj +1 more source
Adaptive Multilevel Splitting in Molecular Dynamics Simulations*
ESAIM: Proceedings and Surveys, 2015 Adaptive Multilevel Splitting (AMS) is a replica-based rare event sampling method that has been used successfully in high-dimensional stochastic simulations to identify trajectories across a high potential barrier separating one ...
Aristoff David +3 more
doaj +1 more source
The VHL tumor suppressor at the crossroad of protein folding, aggregation, and cancer
Molecular Oncology, EarlyView.Mutations, environmental stress, and chaperone dysfunction can destabilize pVHL, promoting its conversion from the native folded state into amyloid‐like assemblies. This transition may contribute to protein storage, cell dormancy, survival, and drug resistance.
Lara Abad +2 more
wiley +1 more source
Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics [PDF]
, 2019 This work aims to improve the use of Molecular Dynamics simulations of Kremer-Grest chains to inform future developments of models of entangled polymer dynamics.
Graham, Richard S. +3 more
core +1 more source
FEBS Open Bio, EarlyView.RoboMic is an automated confocal microscopy pipeline for high‐throughput functional imaging in living cells. Demonstrated with fluorescence recovery after photobleaching (FRAP), it integrates AI‐driven nuclear segmentation, ROI selection, bleaching, and analysis.
Selçuk Yavuz +6 more
wiley +1 more source
Biophysical studies of lipid membranes by solid state NMR and molecular dynamics simulations [PDF]
, 2013 Biological membranes separate the cell interior from the outside and have diverse functions from signal transduction, apoptosis to transportations of ions and small molecules in and out of the cell.
Dutagaci, Bercem
core