Results 21 to 30 of about 10,169,709 (296)
Decomposition of molecular properties
Physical Chemistry Chemical Physics, 2019 We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters.
Hans Ågren, Ignat Harczuk, Olav Vahtras
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Explainable Fragment‐Based Molecular Property Attribution
Advanced Intelligent Systems, 2022 “AI & Drug Discovery” mode has significantly promoted drug development and achieved excellent performance, especially with the rapid development of deep learning, making remarkable contributions to protecting human physiological health.
Lingxiang Jia +6 more
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Multiscale Approach to Dairy Products Design
Frontiers in Chemical Engineering, 2022 Dairy products are among the most popular nutritious foods in the world. Understanding the relationship between the composition, process, and structural properties at different scales (molecular, microscopic, and macroscopic) is fundamental to designing ...
Martha L. Díaz-Bustamante +3 more
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Molecular Properties of the Goodpasture Epitope [PDF]
Journal of Biological Chemistry, 2000 Goodpasture disease fulfils all criteria for a classical autoimmune disease, where autoantibodies targeted against the non-collagenous domain of the alpha3-chain of collagen IV initiates an inflammatory destruction of the basement membrane in kidney glomeruli and lung alveoli.
A, Gunnarsson +2 more
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Empirical Analysis Revealing Privileged Chemical Space of Cosmetic Preservatives
Cosmetics, 2021 Most cosmetic products require preservation to prevent microbial contamination and to ensure consumer safety. Due to regulatory restrictions and rejection by consumers, preservative options have become limited and the development of novel solutions is ...
Michael P. Storz, Lea Holsten
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Nature Communications, 2018 Electrochemical processes induce thermo-mechanical effects that mediate battery performance. Here the authors directly visualize cracking dynamics in a thermally perturbed, delithiated LiNi0.6Mn0.2Co0.2O2 cathode to demonstrate coupling between thermal ...
Pengfei Yan +9 more
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Molecular Information Technology [PDF]
, 2005 Molecular materials are endowed with unique properties of unrivaled potential for high density integration of computing systems. Present applications of molecules range from organic semiconductor materials for low-cost circuits to genetically modified ...
Zauner, Klaus-Peter, Klaus-Peter Zauner
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Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data [PDF]
Archives of Biological Sciences, 2017 In this study we investigated the relationship between the calcium channel blockers (CCBs), amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem, and their calculated molecular descriptors:
Odović Jadranka V. +4 more
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Functions of Presynaptic Voltage-gated Calcium Channels
Function, 2021 Voltage-gated calcium channels are the principal conduits for depolarization-mediated Ca2+ entry into excitable cells. In this review, the biophysical properties of the relevant members of this family of channels, those that are present in presynaptic ...
Annette C Dolphin
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Phytochrome Properties and the Molecular Environment [PDF]
Plant Physiology, 1973 In vitro data support a scheme of phytochrome phototransformation involving intermediates in a sequential pathway. The fraction of total phytochrome maintained as intermediate under conditions of pigment cycling as well as the rate of the dark reversion of the far red-absorbing (Pfr) to the red-absorbing form of phytochrome (Pr) has been shown to ...
R E, Kendrick, C J, Spruit
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