Results 111 to 120 of about 17,737,336 (290)

Molecular dynamic modeling of the loading of an ultrathin aluminum plate on a silicon substrate

Вестник Самарского университета: Естественнонаучная серия
In this paper, a set of atomistic models of an ultrathin membrane made of monocrystalline aluminum on a silicon base with an ideal crystal structure is constructed within the framework of the methodology of molecular dynamics, based on which molecular ...
L. V. Stepanova, K. A. Mushankova
doaj   +1 more source

Invisible but not inaccessible—Revealing transient oligomers formed by intrinsically disordered proteins with solution NMR and complementary methods

FEBS Letters, EarlyView.
Transient oligomers formed by intrinsically disordered proteins may be ‘invisible’ to direct detection yet remain accessible to solution NMR through equilibrium‐exchange measurements and pressure‐jump experiments. Complementary methods report on mass, stoichiometry, selected distance distributions, morphology, and internal packing.
Martin D. Gelenter, Ad Bax
wiley   +1 more source

Accelerating hierarchical FEM–MD simulations using clustering

Mechanical Engineering Journal
In this paper, a method is proposed to reduce computational complexity in multiscale Finite Element Method (FEM) – Molecular Dynamics (MD) simulations. In FEM–MD simulations as proposed by Murashima et al. (2019), a representative unit cell (in the paper
Marina KOBAYASHI, Yuto Lewis TERASHIMA, Takahiro MURASHIMA, Julien YVONNE, Mayu MURAMATSU   +4 more
doaj   +1 more source

Going viral − Virus‐targeting nanobodies for research, diagnostics and therapy

FEBS Letters, EarlyView.
The increasing prevalence of viral diseases represents a major threat for global human health. Nanobodies, small binding fragments derived from camelid heavy‐chain antibodies, offer versatile tools for viral research, diagnostics, and antiviral therapy.
Domenic Ebert, Ulrich Rothbauer
wiley   +1 more source

Accelerating Molecular Dynamics Simulation Using Graphics Processing Unit

, 2010
We have developed CUDA-enabled version of a general purpose molecular dynamics simulation code for GPU. Implementation details including parallelization scheme and performance optimization are described.
이식, 오광진, 명훈주
core  

Soft motions encoded by the fold and mediated by conserved hinge sites drive V‐ATPase allosteric machinery and autoinhibition

FEBS Letters, EarlyView.
Vacuolar H+‐ATPase (V‐ATPase) is a multisubunit rotary proton pump that acidifies intracellular compartments. Using elastic network models, we identified conserved hinge residues that govern its large‐scale functional motions. We show that intrinsically encoded ‘soft modes’ drive critical functional transitions, including rotary catalysis and ...
Diksha Parwana, Xiaowei Bogetti, Stuti Sharma, Ivet Bahar   +3 more
wiley   +1 more source

Molecular modelling of meso- and nanoscale dynamics [PDF]

, 2008
Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core   +2 more sources

Ultrafast exciton dynamics in molecular systems

, 2007
The theory of subpicosecond Frenkel exciton dynamics in molecular systems is reviewed with emphasis on a stepwise imp loved description of the coupling to intra- and intermolecular vibrations.
Brüggemann, Ben, B. Brüggemann, May, V., D. Tsivlin, V. May, Tsivlin, D., Brüggemann, Ben,, Lund University.   +7 more
core   +1 more source

Unlocking the potential of cell‐permeable nanobodies for intracellular applications

FEBS Letters, EarlyView.
This review outlines current strategies for delivery of nanobodies into cells and highlights recent examples of functional applications. By addressing and manipulating intracellular targets, these molecules hold great potential for treating cancer, respiratory diseases and neurological disorders, making this a vibrant area of research in the biomedical
Mariona Gené‐Verdés, Luise Franz, Christian P.R. Hackenberger   +2 more
wiley   +1 more source

Effect of tight binding potential parameterization on the behavior of structural and thermodynamic characteristics of binary Au-Ag nanoparticles

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
The results of atomistic modeling are largely determined by the chosen model of the computer experiment, including the choice of parameterization of the interatomic interaction potential.
S.S. Bogdanov, A.Yu.. Kolosov, D.N. Sokolov, N.I. Nepsha, K.G. Savina, S.V. Serov, N.Yu.. Sdobnyakov   +6 more
doaj   +1 more source