Results 11 to 20 of about 649,054 (286)
Autonomy and Automation. Computational modeling, reduction, and explanation in quantum chemistry [PDF]
, 2014 This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab initio methods in quantum chemistry will be investigated to draw two lessons from the analysis ...
Lenhard, Johannes
core +1 more source
Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose [PDF]
, 2013 In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose.
Corradini, Dario +3 more
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Efficient Tree Tensor Network States (TTNS) for Quantum Chemistry: Generalizations of the Density Matrix Renormalization Group Algorithm [PDF]
, 2013 We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group.
Chan, Garnet Kin-Lic, Nakatani, Naoki
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Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
iScience, 2021 Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai +6 more
doaj +1 more source
, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the
McKoy, Vincent, Truhlar, Donald G.
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Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM
FEBS Letters, EarlyView.Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley +1 more source
Optimization of crystal nucleation close to a metastable fluid-fluid phase transition [PDF]
, 2015 The presence of a metastable fluid-fluid critical point is thought to dramatically influence the crystallization pathway, increasing the nucleation rate by many orders of magnitude over the predictions of classical nucleation theory.
Buldyrev, Sergey V. +5 more
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FEBS Letters, EarlyView.Angiotensin II (AngII), a neuropeptide, interacts with amyloid‐β (Aβ), a key player in Alzheimer's disease. This study reveals that AngII reduces Aβ aggregation and membrane disruption in vitro. Biophysical assays and molecular modeling suggest AngII binds disordered Aβ forms, potentially modulating early amyloidogenic events and contributing to ...
Mohsen Habibnia +5 more
wiley +1 more source
Searching for stable fullerenes in space with computational chemistry
, 2019 We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms.
Cami, Jan +5 more
core +1 more source
Mitochondrial fatty acid oxidation is stimulated by red light irradiation
FEBS Letters, EarlyView.Light at different wavelengths has distinct effects on keratinocyte viability and metabolism. UVA light abrogates metabolic fluxes. Blue and green light have no effect on metabolic fluxes, while red light enhanced oxidative phosphorylation by promoting fatty acid oxidation. Keratinocytes are the primary constituents of sunlight‐exposed epidermis.
Manuel Alejandro Herrera +4 more
wiley +1 more source