Results 31 to 40 of about 8,716,920 (283)
Molecular Dynamics Simulation for All [PDF]
Neuron, 2018 The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years. These simulations capture the behavior of proteins and other biomolecules in full atomic detail and at very fine temporal resolution.
Scott A, Hollingsworth, Ron O, Dror
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Molecular dynamics for fluid mechanics in arbitrary geometries [PDF]
, 2008 Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Reese, Jason M. +5 more
core +4 more sources
The Effect of Depth of Cut on the Molecular Dynamics (MD) Simulation of Multi-Pass Nanometric Machining [PDF]
, 2011 The effect of depth of cut on multi-pass nanometric machining of copper workpiece with diamond tool was studied using the Molecular Dynamics (MD) simulation.
Oluwajobi, Akinjide O., Chen, Xun
core +3 more sources
Molecular dynamics simulation of uranium nitride oxidation [PDF]
Journal of the Serbian Chemical SocietyA molecular dynamic simulation of the uranium mononitride (UN) oxidation in an Ar–O medium in the temperature range of 373–2073 K is performed. The study is performed for UN particles with a crystalline and amorphous structure at an oxygen concentration ...
Galashev Alexander Y. +4 more
doaj +1 more source
Molecular Dynamics Simulation of Prewetting [PDF]
The Journal of Physical Chemistry C, 2007 Large-scale molecular dynamics simulations are used to determine the phase diagram of a Lennard-Jones system with and without prewetting. The simulations show that the normal condensation in the homogeneous bulk system, in the case of an attractive solid surface, is extended with a single first-order prewetting phase transition to a fluid layer of a ...
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Computational and Structural Biotechnology Journal, 2023 We present the second update of Wordom, a user-friendly and efficient program for manipulation and analysis of conformational ensembles from molecular simulations.
Angelo Felline +4 more
doaj +1 more source
Molecular dynamics simulations of membrane proteins [PDF]
Biophysical Reviews, 2012 Membrane proteins control the traffic across cell membranes and thereby play an essential role in cell function from transport of various solutes to immune response via molecular recognition. Because it is very difficult to determine the structures of membrane proteins experimentally, computational methods have been increasingly used to study their ...
Baştuğ, Turgut, Kuyucak, Serdar
openaire +4 more sources
Indonesian Journal of Chemistry, 2020 Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid +2 more
doaj +1 more source
Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source
Visual dynamics: a WEB application for molecular dynamics simulation using GROMACS
BMC Bioinformatics, 2023 Background The molecular dynamics is an approach to obtain kinetic and thermodynamic characteristics of biomolecular structures. The molecular dynamics simulation softwares are very useful, however, most of them are used in command line form and continue
Ivo Henrique Provensi Vieira +5 more
doaj +1 more source