Results 181 to 190 of about 1,994,057 (402)
Comment on molecular dynamics simulations of monolayers of fluorinated amphiphiles [PDF]
, 1993 Seokmin Shin +2 more
openalex +1 more source
Advanced Functional Materials, EarlyView.A novel stratum corneum‐inspired zwitterionic hydrogel is developed for intelligent, flexible sensors, featuring intrinsic water retention and anti‐freezing properties. The quasi‐gel, composed of hygroscopic polymers and bound water, maintains its softness across a wide range of humidity.
Meng Wu +8 more
wiley +1 more source
OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation [PDF]
arXivWe present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a callback mechanism. During molecular dynamics simulations, data exchange can be implemented through torch.Tensor or numpy.ndarray, depending on the specific use case.
arxiv
Surfactant adsorption at liquid/liquid interfaces Comparison of experimental results with self-consistent field lattice calculations and molecular dynamics simulations [PDF]
, 1993 N.M. van Os +6 more
openalex +1 more source
Heat Conduction Modulation in Incommensurate Twisted Stacking of Transition‐Metal Dichalcogenide
Advanced Functional Materials, EarlyView.The interlayer thermal conductance in twisted bilayer TMDs is initially investigated experimentally by the thermoreflectance method. The overlap of lattice vibrations within individual layers and the interlayer interactions, as elucidated through both Raman spectroscopy and molecular dynamics simulations, are demonstrated to be critical factors in ...
Bin Xu +6 more
wiley +1 more source
Scaling‐Up of Structural Superlubricity: Challenges and Opportunities
Advanced Functional Materials, EarlyView.At increasing length‐scales, structural superlubricity (SSL) faces challenges from physical and chemical energy dissipation pathways. This study reviews recent experimental and theoretical progress on these challenges facing the scaling‐up of SSL, as well as perspectives on future directions for realizing and manipulating macroscale superlubricity ...
Penghua Ying +4 more
wiley +1 more source
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
SoftwareX, 2016 The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data.
Ardita Shkurti +6 more
doaj
Molecular dynamics simulations of cooling in laser-excited heme proteins.
, 1986 Eric R. Henry +2 more
openalex +1 more source
Bringing Molecular Dynamics Simulation Data into View.
TIBS -Trends in Biochemical Sciences. Regular ed, 2019 P. Hildebrand +2 more
semanticscholar +1 more source
Advanced Functional Materials, EarlyView.Fluorine‐functionalized organic spacers (2F, 3F, 5F) are investigated to identify as optimal passivation agents for 3D MAPI perovskite solar cells (PSCs). The study highlights how altering fluorine positioning affects defect passivation, low‐dimensional phase (LDP) formation, and stability, emphasizing its role in molecular interactions and offering ...
Ali Semerci +15 more
wiley +1 more source