Results 21 to 30 of about 320,805 (264)
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 +3 more
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Molecular Simulations of Dewetting [PDF]
Physical Review Letters, 2000 4 pages, revtex, 4 eps figures, submitted to ...
Koplik, Joel, Banavar, Jayanth R.
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Molecular Nanomagnets as Quantum Simulators [PDF]
Physical Review Letters, 2011 Phys. Rev.
Santini P +3 more
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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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The effect of temperature and ligand structure on the solubility of gold nanoparticles
Materials Research Express, 2021 In order to investigate the effect of ligands structure, and temperature on the solubility of the smallest crystallographic gold nanoparticle, Au _18 S _14 , quantum mechanical calculations, and molecular dynamics simulations have been performed. Ligands
Mandana Tarakame Samani +1 more
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Design of Novel Drugs (P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ) Based on Zonisamide for Autism Treatment by Binding to Potassium Voltage-gated Channel Subfamily D Member 2 (Kv4.2) [PDF]
International Journal of New Chemistry, 2019 The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties,
Mehdi Nabati, Vida Bodaghi-Namileh
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Molecular latent space simulators
Chemical Science, 2020 Latent space simulators learn kinetic models for atomistic simulations and generate novel trajectories at six orders of magnitude lower cost.
Hythem Sidky +2 more
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Benchmarking of force fields to characterize the intrinsically disordered R2-FUS-LC region
Scientific Reports, 2023 Intrinsically Disordered Proteins (IDPs) play crucial roles in numerous diseases like Alzheimer's and ALS by forming irreversible amyloid fibrils. The effectiveness of force fields (FFs) developed for globular proteins and their modified versions for ...
Maud Chan-Yao-Chong +2 more
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Molecular simulations of supercapacitors
, 2023 Supercapacitors are energy storage devices with the ability to deliver and store energy at a fast rate. Therefore, they are mainly utilised in applications where a fast response time is required, e.g. regenerative braking systems of vehicles and for balancing the supply and demand of intermittent renewable energy.
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Capturing chemical intuition in synthesis of metal-organic frameworks
Nature Communications, 2019 Synthetic chemists develop a "chemical intuition" over years of experience in the lab. Here the authors combine machine learning of (partially) failed experiments with robotic synthesis to capture this intuition used in searching for the optimal ...
Seyed Mohamad Moosavi +5 more
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