Results 341 to 350 of about 1,994,057 (402)

Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation

, 1990
We present an extensive molecular‐dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400.
K. Kremer, G. Grest
semanticscholar   +1 more source

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Journal of Molecular Modeling, 2018
Irisin is found closely associated with promoting the browning of beige fat cells in white adipose tissue. The crystal structure reveals that irisin forms a continuous inter-subunit β-sheet dimer. Here, molecular dynamics (MD) simulation and steered molecular dynamics (SMD) simulation were performed to investigate the dissociation process and the ...
Chao Lu, Wang Xiaowen, You-Lin Xue, Youtao Song, Zhang Junwei, Qi Gao   +5 more
openaire   +3 more sources

Steered Molecular Dynamics Simulation in Rational Drug Design

Journal of Chemical Information and Modeling, 2018
Conventional de novo drug design is time consuming, laborious, and resource intensive. In recent years, emerging in silico approaches have been proven to be critical to accelerate the process of bringing drugs to market.
Phuc-Chau Do, Eric H. Lee, Ly Le
semanticscholar   +1 more source

Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation.

Journal of Physical Chemistry B, 2016
Polyamide (PA) membrane-based reverse-osmosis (RO) serves as one of the most important techniques for water desalination and purification. Fundamental understanding of PA RO membranes at the atomistic level is critical to enhance their separation ...
T. Wei, Lin Zhang, Haiyang Zhao, Heng Ma, Md Symon Jahan Sajib, Hua Jiang, S. Murad   +6 more
semanticscholar   +1 more source

Molecular Dynamics Simulation of Nanoindentation [PDF]

, 2004
Molecular dynamics simulations are used to investigate the nucleation and dynamics of dislocations during nanoindentation of a (111) FCC plane. The core structure around the dislocation is visualized by coloring the atoms with deviating coordination number and its Burgers vector is automatically determined.
Kristel Michielsen, Jtm De Hosson, H. De Raedt, Marc Thilo Figge   +3 more
openaire   +2 more sources

Molecular dynamics simulations of xDNA

Biopolymers, 2009
AbstractxDNA is a modified DNA, which contains natural as well as expanded bases. Expanded bases are generated by the addition of a benzene spacer to the natural bases. A set of AMBER force‐field parameters were derived for the expanded bases and the structural dynamics of the xDNA decamer (xT5′ G xT A xC xG C xA xG T3′) · (xA5′ C T xG C G xT A xC A3′)
Renjith Thomas, Chellappanpillai Sudarsanakumar, N. V. Unnikrishnan, Mathew K. Varghese   +3 more
openaire   +3 more sources

Molecular dynamics simulations of metalloproteins

Current Opinion in Chemical Biology, 2003
Molecular dynamics simulations are now commonly applied to metalloproteins, despite the challenges introduced by the presence of metal ions. Force field parameters are nowadays available also for these 'exotic' atoms and several biological systems have been successfully studied.
openaire   +3 more sources

Molecular Dynamics Simulations

2008
Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
openaire   +4 more sources

Molecular Dynamics simulation of the microregion

International Journal of Thermal Sciences, 2012
As evaporation occurs in microchannels, most heat transfer takes place in the region where the evaporation meniscus is in contact with the channel wall. This microregion has been studied before, using continuum methods. Experimental results have shown the existence of this microregion but its internal structure can not be verified experimentally ...
Christian Kunkelmann, Ajh Arjan Frijns, Peter A. J. Hilbers, van den Eat Pieter Akker, van Aa Anton Steenhoven, Peter Stephan   +5 more
openaire   +3 more sources

Molecular Dynamics Simulation of Colchicinoids

Journal of Biomolecular Structure and Dynamics, 1998
Colchicine, a tricyclic alkaloid, has a remarkable range of biological activities. It binds with tubulin and prevents the formation of microtubules. This compound consists of a six membered aromatic ring (A ring), a seven membered troponoid ring (C ring) and another seven membered aliphatic ring (B ring).
Asim K. Bothra, Sabita Roy, Chaitali Mukhopadhyay, Bhabatarak Bhattacharyya   +3 more
openaire   +3 more sources