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Proper molecular level tool to explore the structure-property relationships in elastomer nanocomposites

eXPRESS Polymer Letters, 2015
editorial
L. Q. Zhang, J. Liu
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Molecular Dynamics Simulation of Biomolecular Systems

CHIMIA, 2001
The group for computer-aided chemistry at the ETH Zürich focuses its research on the development of methodology to simulate the behavior of biomolecular systems and the use of simulation techniques to analyze and understand biomolecular ...
Wilfred van Gunsteren +14 more
doaj

Atomic dynamics of alumina melt: A molecular dynamics simulation study

Condensed Matter Physics, 2008
The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations.
S.Jahn, P.A.Madden
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Damage production in atomic displacement cascades in beryllium

Nuclear Materials and Energy, 2016
The paper presents the results of a molecular dynamics simulation of cascade damage production in beryllium caused by self-ion recoils in the energy range of 0.5–3keV.
V.A. Borodin, P.V. Vladimirov
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Support for Multiscale Simulations with Molecular Dynamics

Procedia Computer Science, 2013
AbstractWe present a reusable solution that supports users in combining single-scale models to create a multiscale application. Our approach applies several multiscale programming tools to allow users to compose multiscale applications using a graphical interface, and provides an easy way to execute these multiscale applications on international ...
Katarzyna Rycerz +10 more
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A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

Frontiers in Earth Science
Shale oil is stored in nanoscale shale reservoirs. To explore enhanced recovery, it is essential to characterize the flow of hydrocarbons in nanopores.
Xinmiao Huang +5 more
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Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics

Molecules, 2016
Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization.
Guanyu Wang
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Molecular Dynamics Simulation of High Density DNA Arrays

Computation, 2018
Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural ...
Rudolf Podgornik, Julija Zavadlav, Matej Praprotnik +2 more
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Molecular Components and Molecular Modelling for Asphalt: A Review

Advanced Physics Research
Asphalt is a complex, heterogeneous organic mixture increasingly used in modern pavement. With the rising traffic load and sustainable strategies, developing high‐performance asphalt materials becomes crucial, which relies on the understanding of the ...
Zhijin Wang +4 more
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In Silico Discovery and Preliminary In Vitro Evaluation of a SETDB1-Related Candidate Compound Associated with Early Osteogenic Effects

Future Pharmacology
Background/Objectives: Osteoporosis remains a clinically important metabolic bone disorder with limited bone-forming therapeutic options. SET domain bifurcated protein 1 (SETDB1) is involved in osteogenic epigenetic regulation, but small-molecule ...
Zongchang Li +7 more
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molecular dynamics
computer simulation
3. good health

proteins
models, molecular
protein conformation

molecular docking
thermodynamics
hydrogen bonding