Oxidative stress(OS)is detri me ntal to sperm fun ctio ns,and the oxidation reductio n pote ntial(ORP)is a good measure of OS as it considers the balance betwee n oxidants and reducta nts.Total motile sperm count(TMSC...Oxidative stress(OS)is detri me ntal to sperm fun ctio ns,and the oxidation reductio n pote ntial(ORP)is a good measure of OS as it considers the balance betwee n oxidants and reducta nts.Total motile sperm count(TMSC)is viewed as the single most im porta nt semen analysis parameter that can predict male infertility severity,and its correlation with ORP has never been undertaken.The objectives of this study were to assess the correlation between ORP and TMSC,to identify the ORP cutoff value based on the TMSC result,and to compare this cutoff value with previously reported ORP cutoff values in literature.One thousand one hundred and sixty-eight infertile patients and 100 fertile controls were enrolled.Demographic and semen data of the participants were retrieved and analyzed.Wilcox on's rank-sum test compared variables betwee n infertile men and fertile controls;Spearman's correlation assessed the static ORP(sORP)-TMSC relationship for the whole sample and among each group individually.Using a 20×10^6TMSC threshold,receiver operator characteristic(ROC)analysis determined the sORP cutoff associated with the highest predictive values.TMSC was significantly negatively correlated with sORP across all participants(r=0.86,P<0.001),among infertile patients(r=0.729,P<0.001),and among fertile controls(r=0.53,P<0.001).A 20-million TMSC threshold determined an sORP cutoff value of 2.34 mV/106sperm/ml to be associated with 82.9%sensitivity,82.8%specificity,91.5%positive predictive value(PPV),68.5%negative predictive value(NPV),and 82.9%overall accuracy.Compared with previously reported cutoff values in searched literature,the 2.34 mV/10^6sperm/ml cutoff value identified in our study yielded the highest overall diagnostic accuracy in the evaluation of in fertile men.展开更多
Stacking atomically thin transition metal dichalcogenides(TMDs)into heterostructures enables exploration of exotic quantumphases,particularly through twist-angle-controlled moirésuperlattices.These structures exh...Stacking atomically thin transition metal dichalcogenides(TMDs)into heterostructures enables exploration of exotic quantumphases,particularly through twist-angle-controlled moirésuperlattices.These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction.However,studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals(vdW)interactions between layers.To address this,we develop a transferable neural network potential(NNP)that includes long-range vdW corrections up to 12Åwith minimal overhead.Trained on vdW-corrected DFT data forMo-and W-basedTMDswith S,Se,and Te,the NNP accurately models monolayers,bilayers,heterostructures,and their interaction with h-BN substrates.It reproduces equilibrium structures,energy landscapes,phonon dispersions,and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems.We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency,enabling large-scale simulations of TMD-based moirésuperlattices both with and without substrates.展开更多
文摘Oxidative stress(OS)is detri me ntal to sperm fun ctio ns,and the oxidation reductio n pote ntial(ORP)is a good measure of OS as it considers the balance betwee n oxidants and reducta nts.Total motile sperm count(TMSC)is viewed as the single most im porta nt semen analysis parameter that can predict male infertility severity,and its correlation with ORP has never been undertaken.The objectives of this study were to assess the correlation between ORP and TMSC,to identify the ORP cutoff value based on the TMSC result,and to compare this cutoff value with previously reported ORP cutoff values in literature.One thousand one hundred and sixty-eight infertile patients and 100 fertile controls were enrolled.Demographic and semen data of the participants were retrieved and analyzed.Wilcox on's rank-sum test compared variables betwee n infertile men and fertile controls;Spearman's correlation assessed the static ORP(sORP)-TMSC relationship for the whole sample and among each group individually.Using a 20×10^6TMSC threshold,receiver operator characteristic(ROC)analysis determined the sORP cutoff associated with the highest predictive values.TMSC was significantly negatively correlated with sORP across all participants(r=0.86,P<0.001),among infertile patients(r=0.729,P<0.001),and among fertile controls(r=0.53,P<0.001).A 20-million TMSC threshold determined an sORP cutoff value of 2.34 mV/106sperm/ml to be associated with 82.9%sensitivity,82.8%specificity,91.5%positive predictive value(PPV),68.5%negative predictive value(NPV),and 82.9%overall accuracy.Compared with previously reported cutoff values in searched literature,the 2.34 mV/10^6sperm/ml cutoff value identified in our study yielded the highest overall diagnostic accuracy in the evaluation of in fertile men.
基金supported by the Theory of Materials program at the Lawrence Berkeley National Laboratory, funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. Computational resources were provided by the National Energy Research Scientific Computing Center, USA.
文摘Stacking atomically thin transition metal dichalcogenides(TMDs)into heterostructures enables exploration of exotic quantumphases,particularly through twist-angle-controlled moirésuperlattices.These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction.However,studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals(vdW)interactions between layers.To address this,we develop a transferable neural network potential(NNP)that includes long-range vdW corrections up to 12Åwith minimal overhead.Trained on vdW-corrected DFT data forMo-and W-basedTMDswith S,Se,and Te,the NNP accurately models monolayers,bilayers,heterostructures,and their interaction with h-BN substrates.It reproduces equilibrium structures,energy landscapes,phonon dispersions,and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems.We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency,enabling large-scale simulations of TMD-based moirésuperlattices both with and without substrates.
