Results 131 to 140 of about 83,346 (245)
Geometry-informed irreversible perturbations for accelerated convergence of Langevin dynamics. [PDF]
Stat Comput, 2022 Zhang BJ, Marzouk YM, Spiliopoulos K.
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Molecular Dynamics at Low Time Resolution
, 2010 The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of motion needs ...
Faccioli, Pietro
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Proteins: Structure, Function, and Bioinformatics, EarlyView.ABSTRACT Post‐translational modifications (PTMs) play a critical role in regulating the transcriptional activity of PPARγ, a nuclear receptor central to glucose and lipid homeostasis. Among these, lysine acetylation at K268 and K293 and phosphorylation at S273 are particularly relevant to insulin sensitivity.
Caique Camargo Malospirito +6 more
wiley +1 more source
Inferring entropy production rate from partially observed Langevin dynamics under coarse-graining. [PDF]
Phys Chem Chem Phys, 2022 Ghosal A, Bisker G.
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Irreversibble Bimolecular Reactions of Langevin Particles
, 2000 The reaction A+B --> B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steady-state rate constants are calculated for both the target (static A and mobile B's) and trapping (mobile A ...
Berezhkovskii, A. M. +2 more
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Small, EarlyView.Ligations of staple strands by ligase at 64 nick sites on DNA origami can be quantitatively mapped. While ligations preferentially occur at the trapezoid edges rather than at inner sites, excellent agreement between the experimental ligation yields and docking simulations suggests that this is a result of variations in the ligase docking probability ...
Konrad Hacker +5 more
wiley +1 more source
INVESTIGATION OF THREADLIKE AGGREGATES FORMED BY SILVER MERCAPTIDE BY LANGEVIN DYNAMICS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013 Stability of threadlike aggregates formed from silver mercaptide has been investigated by using of the Langevin dynamics. These aggregates are presumably formed at a late stage of maturation of cysteine silver solution.
P.V. Komarov +2 more
doaj
Stochastic gradient Langevin dynamics with adaptive drifts. [PDF]
J Stat Comput Simul, 2022 Kim S, Song Q, Liang F.
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, 2013 Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive phenomena. Molecular
Baczewski, Andrew D., Bond, Stephen D.
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Small, EarlyView.Coarse‐grained simulations show that the formation of transient anionic–cationic lipid pairs regulates the rate‐limiting step for the lamellar‐to‐hexagonal phase transition in mixtures of anionic and cationic lipids mimicking the endosomal membrane after fusion with lipid‐based nanoparticles, thus playing an important role in the endosomal escape of ...
David Noel Zimmer +2 more
wiley +1 more source