The energy shift toward glycolysis is one of the hallmarks of cancer.Complex I is a vital enzyme complex necessary for oxidative phosphorylation.The mitochondrially encoded NADH:ubiquinone oxidoreductase core subunit ...The energy shift toward glycolysis is one of the hallmarks of cancer.Complex I is a vital enzyme complex necessary for oxidative phosphorylation.The mitochondrially encoded NADH:ubiquinone oxidoreductase core subunit 1(MT-ND1)is the largest subunit coded by mitochondria of complex I.The present study summarizes the structure and biological function of MT-ND1.From databases and literature,the expressions and mutations of MT-ND1 in a variety of cancers have been reviewed.MT-ND1 may be a biomarker for cancer diagnosis and prognosis.It is also a potential target for cancer therapy.展开更多
So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for ...So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 <1 1 1> loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.展开更多
基金supported by National Natural Science Foundation of China(No.82203232)Scientific Instrument Field Project of Shanghai Science and Technology Commission(No.22142202700)Shanghai Rising-Star Program(No.19QB1404700).
文摘The energy shift toward glycolysis is one of the hallmarks of cancer.Complex I is a vital enzyme complex necessary for oxidative phosphorylation.The mitochondrially encoded NADH:ubiquinone oxidoreductase core subunit 1(MT-ND1)is the largest subunit coded by mitochondria of complex I.The present study summarizes the structure and biological function of MT-ND1.From databases and literature,the expressions and mutations of MT-ND1 in a variety of cancers have been reviewed.MT-ND1 may be a biomarker for cancer diagnosis and prognosis.It is also a potential target for cancer therapy.
基金supported by the National Key Research and Development Program of China(Grant No.2022YFE03110000)the National Natural Science Foundation of China(Nos.52171084 and 12192282)the Foundation of President of Hefei Institutes of Physical Science,Chinese Academy of Sciences(Nos.YZJJQY202203 and BJPY2021A05).
文摘So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 <1 1 1> loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.
