Results 61 to 70 of about 3,678,372 (337)

Phase diagram for a single flexible Stockmayer polymer at zero field [PDF]

, 2013
The equilibrium conformations of a flexible permanent magnetic chain that consists of a sequence of linked magnetic colloidal nanoparticles with short-ranged Lennard-Jones attractive interactions (Stockmayer polymer) are thoroughly analysed via Langevin ...
Cerdà, Joan J., Holm, Christian, Sintes, Tomàs, Sánchez, Pedro A.   +3 more
core   +2 more sources

Simulating the conformational dynamics of the ATPase complex on proteasome using its free-energy landscape

STAR Protocols, 2023
Summary: The AAA+ ATPase complex on proteasome powers its functions through a series of intricate conformational transitions. Here, we describe a procedure to simulate the conformational dynamics of the proteasomal ATPase complex.
Rui Fang, Ying Lu
doaj   +1 more source

Conformational dynamics of the human serotonin transporter during substrate and drug binding

Nature Communications, 2019
The serotonin transporter (SERT), a member of the neurotransmitter:sodium symporter family, is responsible for termination of serotonergic signaling by re-uptake of serotonin (5-HT) into the presynaptic neuron. Its key role in synaptic transmission makes
Ingvar R. Möller, Marika Slivacka, A. Nielsen, S. Rasmussen, U. Gether, C. Loland, K. Rand   +6 more
semanticscholar   +1 more source

Conformational and Structural Relaxations of Poly(ethylene oxide) and Poly(propylene oxide) Melts: Molecular Dynamics Study of Spatial Heterogeneity, Cooperativity, and Correlated Forward-Backward Motion

, 2007
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts.
Adam G., Ahlström P., Aichele M., Baschnagel J., Bennemann C., Berendsen H. J. C., Bergman R., Binder K., Borodin O., Borodin O., Borodin O., Borodin O., Borodin O., Böhmer R., Catlow C. R. A., Colmenero J., Debenedetti P. G., Doliwa B., Donati C., Donati C., Donati C., Ediger M. D., Ediger M. D., Essman U., Fulcher G. S., Garrahan J. P., Gebremichael Y., Gebremichael Y., Giovambattista N., Gleim T., Glotzer S. C., Glotzer S. C., Gray F. M., Götze W., Hackett E., Hess B., Hoover W. G., Horbach J., Kob W., Kob W., Krushev S., Kuppa V., Leon C., Lin B., Lindahl E., Müller-Plathe F., Neyertz S., Nosé S., Parrinello M., Paul W., Paul W., Qian J., Qiu X. H., Reinsberg S. A., Sidebottom D. L., Sidebottom D. L., Sillescu H., Smith G. D., Smith G. D., Smith G. D., Smith G. D., Tammann G., Teboul V., Tracht U., Vogel H., Vogel M., Vogel M., Vogel M.   +67 more
core   +1 more source

Structural Analysis and Conformational Dynamics of STN1 Gene Mutations Involved in Coat Plus Syndrome

Frontiers in Molecular Biosciences, 2019
The human CST complex (CTC1–STN1–TEN1) is associated with telomere functions including genome stability. We have systemically analyzed the sequence of STN and performed structure analysis to establish its association with the Coat Plus (CP) syndrome ...
Mohd Amir, Taj Mohammad, Vijay Kumar, M. Alajmi, M. Rehman, A. Hussain, P. Alam, Ravins Dohare, A. Islam, F. Ahmad, M. Hassan   +10 more
semanticscholar   +1 more source

Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database [PDF]

, 1993
Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns)
Briels, W.J., Feil, D., Harkema, S., Leuwerink, F.T.H.   +3 more
core   +3 more sources

Conformational Dynamics in Nitrogen-Fused Azabicycles [PDF]

The Journal of Organic Chemistry, 2003
Using molecular mechanics (MM3 force field)-based methodology, conformational dynamics have been studied for 1-azabicyclo[2.2.0]hexane, 1-azabicylo[3.3.0]octane, and 1-azabicylo[4.4.0]decane. Obtained conformational schemes describe the flexibity of these parent azabicyles as well as permit us to estimate conformational mobility in related N-fused ...
Anatoly M, Belostotskii, Elena, Markevich   +1 more
openaire   +2 more sources

The Picornavirus Precursor 3CD Has Different Conformational Dynamics Compared to 3C^pro and 3D^pol in Functionally Relevant Regions

Viruses, 2021
Viruses have evolved numerous strategies to maximize the use of their limited genetic material, including proteolytic cleavage of polyproteins to yield products with different functions.
Dennis S. Winston, David D. Boehr
doaj   +1 more source

Polymer dynamics, fluorescence correlation spectroscopy, and the limits of optical resolution

, 2012
In recent years, fluorescence correlation spectroscopy has been increasingly applied for the study of polymer dynamics on the nanometer scale. The core idea is to extract, from a measured autocorrelation curve, an effective mean-square displacement ...
Jörg Enderlein, V. Lisy
core   +1 more source

Water–Peptide Dynamics during Conformational Transitions [PDF]

The Journal of Physical Chemistry Letters, 2013
Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions and the dynamical correlations of water with the peptide's configurational motions indicate that the water ...
Nerukh, Dmitry, Karabasov, Sergey
openaire   +2 more sources