Results 11 to 20 of about 320,805 (264)
Machine Learning for Molecular Simulation [PDF]
Annual Review of Physical Chemistry, 2020 Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML methods.
Frank Noe +2 more
exaly +5 more sources
Molecular simulation grid [PDF]
Journal of Cheminformatics, 2011 MoSGrid is the acronym for Molecular Simulation Grid, a BMBF funded joint research project with the aim to offer grid services for the broad field of molecular simulations in the D-Grid infrastructure. Besides tendering various codes ranging from quantum molecular calculations (e.g. Gaussian, Turbomole) via molecular dynamics (e.g.
Krüger Jens +18 more
doaj +2 more sources
Quantitative molecular simulations
Physical Chemistry Chemical Physics, 2022 All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.
Kai Töpfer +2 more
openaire +4 more sources
Quassia amara bioactive compounds as a Novel DPP-IV inhibitor: an in-silico study
Bulletin of the National Research Centre, 2022 Background Diabetes, a cardiometabolic condition with social and health ramifications, is already a global epidemic. Diabetes affects 422 million people worldwide, with the majority living in middle- and low-income countries, resulting in 1.5 million ...
Ezekiel A. Olugbogi +12 more
doaj +1 more source
Scientific Reports, 2022 The structural and dynamical properties of the binary mixture of Menthol (MEN) and Fatty acids (FAs) were investigated using molecular dynamics simulations.
Samaneh Barani pour +3 more
doaj +1 more source
TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study [PDF]
Journal of Water and Environmental Nanotechnology, 2016 First-principles calculations within density functional theory (DFT) have been performed to investigate the interactions of NO2 molecules with TiO2/Gold nanocomposites in order to completely exploit the adsorption properties of these nanostructures ...
Amirali Abbasi +2 more
doaj +1 more source
Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF
Communications Chemistry, 2022 Metal-organic frameworks with desirable properties can be designed through careful choice of linker and node combinations, but achieving the synthesis of a desired MOF is complex and dependent on many experimental variables.
Nency P. Domingues +6 more
doaj +1 more source
Molecular dynamics simulations [PDF]
Journal of Physics: Condensed Matter, 2004 38 pages, 11 figures, to appear in J.
Binder, K. +4 more
openaire +3 more sources
Van der Waals corrected DFT study on the adsorption behaviors of TiO2 anatase nanoparticles as potential molecule sensor for thiophene detection [PDF]
Journal of Water and Environmental Nanotechnology, 2017 Density functional theory investigations were conducted in order to study the effects of the adsorption of thiophene on the structural and electronic properties of TiO2 anatase nanoparticles. The ability of pristine and N-doped TiO2 anatase nanoparticles
Amirali Abbasi, Jaber Jahanbin Sardroodi
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Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study [PDF]
Nanochemistry Research, 2017 The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT) calculations.
Amirali Abbasi, Jaber Jahanbin Sardroodi
doaj +1 more source