Results 1 to 10 of about 9,913,811 (176)

Pretraining of attention-based deep learning potential model for molecular simulation [PDF]

npj Computational Materials, 2022
Machine learning-assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on all available ...
Duoduo Zhang, Hangrui Bi, Fu-Zhi Dai, Wanrun Jiang, Xinzijian Liu, Linfeng Zhang, Han Wang   +6 more
semanticscholar   +1 more source

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, Damilola S. Bodun, Shola D. Omoseeye, Anita O. Onoriode, Favour O. Oluwamoroti, Joshua F. Adedara, Isaac A. Oriyomi, Fatimat O. Bello, Favour O. Olowoyeye, Oluwatomilola G. Laoye, Damilola B. Adebowale, Aanuoluwapo D. Adebisi, Olaposi I. Omotuyi   +12 more
doaj   +1 more source

Structural and dynamic properties of eutectic mixtures based on menthol and fatty acids derived from coconut oil: a MD simulation study

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, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Mohammad Sadegh Avestan   +3 more
doaj   +1 more source

Unsupervised Learning Methods for Molecular Simulation Data

Chemical Reviews, 2021
Unsupervised learning is becoming an essential tool to analyze the increasingly large amounts of data produced by atomistic and molecular simulations, in material science, solid state physics, biophysics, and biochemistry.
Aldo Glielmo, B. Husic, Alex Rodriguez, C. Clementi, F. Noé, A. Laio   +5 more
semanticscholar   +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, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh   +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, Seyed Mohamad Moosavi, Leopold Talirz, Kevin Maik Jablonka, Christopher P. Ireland, Fatmah Mish Ebrahim, Berend Smit   +6 more
doaj   +1 more source

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
doaj   +1 more source

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

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. [PDF]

Journal of Physical Chemistry B, 2023
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials.
Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, C. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Mike Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, J. P. Rodrigues, Jaime Rodríguez-Guerra, Andrew C. Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, J. Chodera, G. de Fabritiis, T. Markland   +24 more
semanticscholar   +2 more sources

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations

Scientific Reports, 2023
In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl− anion plays a key role in the formation of DESs.
Samaneh Barani pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki   +3 more
doaj   +1 more source