Results 21 to 30 of about 979,411 (289)
Molecular Simulations of Dewetting [PDF]
Physical Review Letters, 2000 4 pages, revtex, 4 eps figures, submitted to ...
Koplik, Joel, Banavar, Jayanth R.
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Benchmarking of force fields to characterize the intrinsically disordered R2-FUS-LC region
Scientific Reports, 2023 Intrinsically Disordered Proteins (IDPs) play crucial roles in numerous diseases like Alzheimer's and ALS by forming irreversible amyloid fibrils. The effectiveness of force fields (FFs) developed for globular proteins and their modified versions for ...
Maud Chan-Yao-Chong +2 more
doaj +1 more source
Molecular Nanomagnets as Quantum Simulators [PDF]
Physical Review Letters, 2011 Phys. Rev.
Santini P +3 more
openaire +7 more sources
Sharing Data from Molecular Simulations [PDF]
Journal of Chemical Information and Modeling, 2019 Given the need for modern researchers to produce open, reproducible scientific output, the lack of standards and best practices for sharing data and workflows used to produce and analyze molecular dynamics (MD) simulations have become an important issue in the field.
Mark Abraham +21 more
openaire +8 more sources
, 2009 We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules ...
Delgado-Buscalioni, Rafael +2 more
core +1 more source
Capturing chemical intuition in synthesis of metal-organic frameworks
Nature Communications, 2019 Synthetic chemists develop a "chemical intuition" over years of experience in the lab. Here the authors combine machine learning of (partially) failed experiments with robotic synthesis to capture this intuition used in searching for the optimal ...
Seyed Mohamad Moosavi +5 more
doaj +1 more source
Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation
, 2015 This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions with the system are described by the model introduced by Bergmann and ...
Agarwal, Animesh +4 more
core +1 more source
Molecular Dynamics Simulation of Vascular Network Formation
, 2009 Endothelial cells are responsible for the formation of the capillary blood vessel network. We describe a system of endothelial cells by means of two-dimensional molecular dynamics simulations of point-like particles.
Buttà, Paolo +3 more
core +1 more source
A path-integral molecular dynamics simulation of diamond [PDF]
, 2006 Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy.
Hernandez, Eduardo R. +2 more
core +1 more source
Molecular Simulation of MoS2 Exfoliation [PDF]
Scientific Reports, 2018 AbstractA wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles. Using force fields optimized with experimental data on interfacial energies between MoS2 and the solvent, multimillion ...
Zhou, Guoqing +6 more
openaire +4 more sources