酶功能的识别对理解生命活动的机制、推进生命科学的发展有重要作用。然而现有的酶EC编号预测方法,并未充分利用蛋白质序列信息,在识别精度上仍有所不足。针对上述问题,本研究提出一种基于层级特征和全局特征的EC编号预测网络(EC number...酶功能的识别对理解生命活动的机制、推进生命科学的发展有重要作用。然而现有的酶EC编号预测方法,并未充分利用蛋白质序列信息,在识别精度上仍有所不足。针对上述问题,本研究提出一种基于层级特征和全局特征的EC编号预测网络(EC number prediction network using hierarchical features and global features,ECPN-HFGF)。该方法首先通过残差网络提取蛋白质序列通用特征,并通过层级特征提取模块和全局特征提取模块进一步提取蛋白质序列的层级特征和全局特征,之后结合两种特征信息的预测结果,采用多任务学习框架,实现酶EC编号的精确预测。计算实验结果表明,ECPN-HFGF方法在蛋白质序列EC编号预测任务上性能最佳,宏观F1值和微观F1值分别达到95.5%和99.0%。ECPN-HFGF方法能有效结合蛋白质序列的层级特征和全局特征,快速准确预测蛋白质序列EC编号,比当前常用方法预测精确度更高,能够为酶学研究和酶工程应用的发展提供一种高效的思路和方法。展开更多
Hydrogenated metal borides have attracted much attention due to their potential high-temperature superconductivity.Here,we propose a new strategy for hydrogen intercalation tuning the stability and superconductivity o...Hydrogenated metal borides have attracted much attention due to their potential high-temperature superconductivity.Here,we propose a new strategy for hydrogen intercalation tuning the stability and superconductivity of the boron honeycomb sublattice,and predict an unprecedented layered compound Na_(2)B_(2)H,which hosts excellent superconductivity.Strikingly,the superconducting transition temperature(Tc)of Na_(2)B_(2)H reaches 42 K at ambient pressure.The Tcvalue can be further increase to 63 K under 5%biaxial tensile strain.The excellent superconductivity originates from the strong electron-phonon coupling between theσ-bonding bands near the Fermi level and the B-B stretching optical E modes.The interstitial electron localization and crystal orbitals of the H-intercalated Na ion layer well match the boron honeycomb lattice and act as a chemical template to stabilize the B layer.Furthermore,the introduction of hydrogen tuned the Fermi level,and the coupling vibration of Na and H ions effectively enhanced the dynamic stability of the structure.Na_(2)B_(2)H represents a new family of layered high-temperature superconductors,and the strategy of stabilizing the honeycomb boron sublattice via chemical template hosts great potential for application to more layered compounds.展开更多
文摘酶功能的识别对理解生命活动的机制、推进生命科学的发展有重要作用。然而现有的酶EC编号预测方法,并未充分利用蛋白质序列信息,在识别精度上仍有所不足。针对上述问题,本研究提出一种基于层级特征和全局特征的EC编号预测网络(EC number prediction network using hierarchical features and global features,ECPN-HFGF)。该方法首先通过残差网络提取蛋白质序列通用特征,并通过层级特征提取模块和全局特征提取模块进一步提取蛋白质序列的层级特征和全局特征,之后结合两种特征信息的预测结果,采用多任务学习框架,实现酶EC编号的精确预测。计算实验结果表明,ECPN-HFGF方法在蛋白质序列EC编号预测任务上性能最佳,宏观F1值和微观F1值分别达到95.5%和99.0%。ECPN-HFGF方法能有效结合蛋白质序列的层级特征和全局特征,快速准确预测蛋白质序列EC编号,比当前常用方法预测精确度更高,能够为酶学研究和酶工程应用的发展提供一种高效的思路和方法。
基金supported by the National Natural Science Foundation of China(Grant Nos.52072188,12122405,and 12274169)the National Key Research and Development Program of China(Grant No.2022YFA1402304)+5 种基金the Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004)the Fundamental Research Funds for the Central Universitiesthe support of the National Science Foundation(NSF)(Grant Nos.Division of Materials Research(DMR)-1848141 and Office of Advanced Cyberinfrastructure(OAC)-2117956)the Camille and Henry Dreyfus Foundationthe California State University Research,ScholarshipCreative Activity(RSCA)award。
文摘Hydrogenated metal borides have attracted much attention due to their potential high-temperature superconductivity.Here,we propose a new strategy for hydrogen intercalation tuning the stability and superconductivity of the boron honeycomb sublattice,and predict an unprecedented layered compound Na_(2)B_(2)H,which hosts excellent superconductivity.Strikingly,the superconducting transition temperature(Tc)of Na_(2)B_(2)H reaches 42 K at ambient pressure.The Tcvalue can be further increase to 63 K under 5%biaxial tensile strain.The excellent superconductivity originates from the strong electron-phonon coupling between theσ-bonding bands near the Fermi level and the B-B stretching optical E modes.The interstitial electron localization and crystal orbitals of the H-intercalated Na ion layer well match the boron honeycomb lattice and act as a chemical template to stabilize the B layer.Furthermore,the introduction of hydrogen tuned the Fermi level,and the coupling vibration of Na and H ions effectively enhanced the dynamic stability of the structure.Na_(2)B_(2)H represents a new family of layered high-temperature superconductors,and the strategy of stabilizing the honeycomb boron sublattice via chemical template hosts great potential for application to more layered compounds.
