Results 51 to 60 of about 621,380 (345)

Molecular dynamics simulations of a helicase [PDF]

Proteins: Structure, Function, and Bioinformatics, 2003
AbstractHelicases are ubiquitous enzymes involved in nucleic acid metabolism. The PcrA DNA helicase is an essential bacterial protein involved in rolling circle plasmid replication and DNA repair. Recent crystal structures of PcrA bound to DNA indicate that a flexible loop mediates a functionally important rigid‐body‐domain rotation.
Tim M. Watson, Jonathan D. Hirst, Katherine Cox, Panos Soultanas   +3 more
openaire   +3 more sources

EMT‐associated bias in the Parsortix® system observed with pancreatic cancer cell lines

Molecular Oncology, EarlyView.
The Parsortix® system was tested for CTC enrichment using pancreatic cancer cell lines with different EMT phenotypes. Spike‐in experiments showed lower recovery of mesenchymal‐like cells. This was confirmed with an EMT‐inducible breast cancer cell line.
Nele Vandenbussche, Renske Imschoot, Béatrice Lintermans, Lode Denolf, Joachim Taminau, Charlotte Fieuws, Geert Berx, Kris Gevaert, Kathleen B. M. Claes   +8 more
wiley   +1 more source

Molecular dynamics simulation of multi-pass nano-grinding process

MATEC Web of Conferences, 2018
Grinding involves the use of a large number of micrometric abrasive grains in order to remove material from workpiece surface efficiently and finally render a high quality surface. More specifically, grinding in the nano-metric level serves for attaining
Karkalos Nikolaos E., Markopoulos Angelos P.   +1 more
doaj   +1 more source

Graphene-based tortional resonator from molecular dynamics simulation

, 2011
Molecular dynamics simulations are performed to study graphene-based torsional mechanical resonators. The quality factor is calculated by $Q_{F}=\omega\tau/2\pi$, where the frequency $\omega$ and life time $\tau$ are obtained from the correlation ...
Jiang, Jin-Wu, Wang, Jian-Sheng
core   +1 more source

Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH [PDF]

, 2008
Parameterization of a reactive force field for NaH is done using ab initio derived data. The parameterized force field(ReaxFFNaH) is used to study the dynamics governing hydrogen desorption in NaH.
Adri C. T. van Duin, Ch. Tsitouras, George Maroulis, George Psihoyios, Gert Jan Kramer, J. G. O. Ojwang’, Rutger van Santen, Theodore E. Simos, William A. Goddard   +8 more
core   +3 more sources

A unified model for Duchenne muscular dystrophy gene involvement in cancer: context‐dependent tumour suppression and oncogenicity

FEBS Open Bio, EarlyView.
We propose a context‐dependent model where the Duchenne muscular dystrophy (DMD) gene acts as a tumour suppressor in aggressive tumours and as an oncogene in less aggressive ones. We propose this model as a unified framework to explain the opposing survival associations with DMD expression and to guide experimental exploration of the dual role of DMD ...
Lee Machado, Leanne Jones, Sonika Divakar, Michael Naidoo, Karen Anthony   +4 more
wiley   +1 more source

The Structure and Dynamics of Sodium Disilicate

, 1999
We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure formed by the ...
Horbach J., Horbach J., J. Horbach, W. Kob   +3 more
core   +1 more source

Simulation of Claylike Colloids [PDF]

, 2005
We investigate properties of dense suspensions and sediments of small spherical silt particles by means of a combined Molecular Dynamics (MD) and Stochastic Rotation Dynamics (SRD) simulation.
D. J. Shaw, G. Lagaly, G. Wang, Hans J. Herrmann, I. D. Morrison, J. A. Lewis, J. F. Richardson, J. Mahanty, Jens Harting, K. S. Schmitz, M. P. Allen, Martin Hecht, R. J. Hunter, R. Oberacker, Thomas Ihle, W. B. Russel   +15 more
core   +2 more sources

Global and regional temporal changes in cross‐country inequalities of site‐specific osteoarthritis burden, 1990–2021

Arthritis Care &Research, Accepted Article.
Objective This study examined the global and regional temporal changes in cross‐country inequalities of site‐specific osteoarthritis (OA) burden from 1990 to 2021. Methods Age‐standardized years lived with disability rate for site‐specific OA across 204 countries/territories were obtained from the Global Burden of Diseases Study (GBD) 2021.
Haowei Chen, Lei Si, David J Hunter, Lei Zhang, Zhe‐Sheng Chen, Xiaomeng Wang, Vicky Duong, Zhounan Zhou, Peihua Cao, Han Cen, Su'an Tang, Tianyu Chen, Houjun Xue, Zhaohua Zhu, Changhai Ding   +14 more
wiley   +1 more source

Ab-Initio Molecular Dynamics

, 2013
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems.
Alavi, Alder, Almlöf, Alonso, Andrade, Arias, Baroni, Bendt, Benoit, Berendsen, Berne, Binder, Binder, Blöchl, Blöchl, Blöchl, Born, Bornemann, Briggs, Camellone, Car, Caravati, Caravati, Caravati, Caravati, Caravati, Caravati, Ceperley, Ceperley, Ceriotti, Ceriotti, Chandler, Cucinotta, Dai, Dreizler, Ehrenfest, Engel, Ferguson, Fermi, Feynman, Feynman, Foulkes, Frenkel, Galli, Gan, Gilbert, Gillan, Goedecker, Goedecker, Guidon, Guidon, Guidon, Habershon, Harriman, Harris, Hartree, Hassanali, Hellmann, Herbert, Hohenberg, Hutter, Iannuzzi, Jones, Kalos, Khaliullin, Khaliullin, Koch, Kohanoff, Kohn, Kohn, Kolafa, Kolafa, Krack, Krack, Krack, Krajewski, Kresse, Kresse, Kresse, Kühne, Kühne, Kühne, Kühne, Laasonen, Landau, Levy, Lieb, Lippert, Lippert, Liu, Los, Los, Luduena, Luduena, Martin, Martyna, Marx, Marx, Marzari, McWeeny, Mermin, Metropolis, Modine, Morrone, Mostofi, Niklasson, Niklasson, Palser, Parr, Parrinello, Pascal, Pastore, Payne, Perdew, Pulay, Putrino, Rahman, Rapacioli, Rapaport, Ricci, Richters, Röhrig, Scheffler, Schlegel, Schmid, Selloni, Sharma, Smargiassi, Tangney, Tangney, Thomas, Thomas, Todorova, Tuckerman, Tuckerman, Tymczak, VandeVondele, VandeVondele, VandeVondele, Yang, Zhang   +140 more
core   +1 more source