Results 51 to 60 of about 603,627 (298)
, 1999 In this paper we establish a new efficient method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are coupled by a simple
Burkhard Dünweg +2 more
core +1 more source
Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries [PDF]
, 2010 We present a new parallelised controller for steering an arbitrary geometric region of a molecular dynamics (MD) simulation towards a desired thermodynamic and hydrodynamic state.
Borg, Matthew Karl +2 more
core +2 more sources
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source
A Local Region Molecular Dynamics Simulation Method for Nanoscale Sliding Contacts
Chinese Journal of Mechanical Engineering, 2018 Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each corresponding researcher.
Rui-Ting Tong, Geng Liu, Tian-Xiang Liu
doaj +1 more source
Three-dimensional solvation structure of ethanol on carbonate minerals
Beilstein Journal of Nanotechnology, 2020 Calcite and magnesite are important mineral constituents of the earth’s crust. In aqueous environments, these carbonates typically expose their most stable cleavage plane, the (10.4) surface.
Hagen Söngen +10 more
doaj +1 more source
A Review on the Application of Molecular Dynamics to the Study of Coalbed Methane Geology
Frontiers in Earth Science, 2021 Over the last three decades, molecular dynamics (MD) has been extensively utilized in the field of coalbed methane geology. These uses include but are not limited to 1) adsorption of gaseous molecules onto coal, 2) diffusion of gaseous molecules into ...
Song Yu +13 more
doaj +1 more source
Modelling and simulation on the tool wear in nanometric cutting [PDF]
, 2003 Tool wear is a significant factor affecting the machined surface quality. In this paper, a Molecular Dynamics (MD) simulation approach is proposed to model the wear of the diamond tool in nanometric cutting. It includes the effects of the cutting heat on
Cheng, K, Holt, R, Luo, X
core
, 2018 In this work we study shock-induced plasticity in Mo single crystals, impacted along the crystal orientation. In particular, the shear relaxation behind the shock front is quantitatively inspected.
Kositski, Roman +3 more
core +1 more source
FEBS Open Bio, EarlyView.ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui +10 more
wiley +1 more source
Simulation of Charged Systems in Heterogeneous Dielectric Media via a True Energy Functional
, 2012 For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media.
de la Cruz, Monica Olvera +2 more
core +1 more source