Journal of the American Society for Mass Spectrometry最新文献

Characterization and Elucidation of the Fragmentation Pathway of 17 Nitazenes by Liquid Chromatography High-Resolution Mass Spectrometry Using Collision-Induced Dissociation and Electron-Activated Dissociation. 用碰撞诱导解离和电子激活解离的液相色谱-高分辨率质谱法表征和阐明17种nitazene的裂解途径。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-23 DOI: 10.1021/jasms.5c00081

Miao Zhang, Hao Chen, Yiling Tang, Meiting Lin, Ping Xiang, Hui Yan, Junbo Zhao

{"title":"Characterization and Elucidation of the Fragmentation Pathway of 17 Nitazenes by Liquid Chromatography High-Resolution Mass Spectrometry Using Collision-Induced Dissociation and Electron-Activated Dissociation.","authors":"Miao Zhang, Hao Chen, Yiling Tang, Meiting Lin, Ping Xiang, Hui Yan, Junbo Zhao","doi":"10.1021/jasms.5c00081","DOIUrl":"https://doi.org/10.1021/jasms.5c00081","url":null,"abstract":"Nitazenes, a class of new psychoactive substances, have emerged as a significant public health and safety concern due to their widespread abuse. While various detection methods, particularly mass spectrometry, have been developed for these substances, there is limited information regarding their fragmentation pathways and isomeric identification. This knowledge is crucial for drug analysis and forensic toxicology. Among the mass spectrometry techniques, collision-induced dissociation (CID) is commonly used for analyzing the fragmentation of analytes; however, its fragmentation pattern may not be sufficient for complete characterization or differentiation of isomers. Electron-activated dissociation (EAD), a fragmentation technique, provides complementary data to CID by generating distinct fragment ions that aid in the identification and characterization of small molecules. This study aims to characterize and identify 17 kinds of nitazenes using CID and EAD in combination with liquid chromatography time-of-flight mass spectrometry (LC-TOF-MS). The chromatographic and mass spectrometric behaviors of these compounds were examined, and the fragments were analyzed, with a particular focus on the differences between isomers under CID and EAD modes. Notably, EAD generated more detailed fragmentation profiles than CID, revealing unique fragmentation pathways and characteristic fragment ions. In addition, the doubly charged ions of nitazenes were identified in the EAD spectra. Based on the CID and EAD fragmentation pathways of nitazenes, a novel substance was identified in a seized sample. These findings underscore the value of CID and EAD in enhancing forensic toxicology workflows by providing complementary fragmentation data that improve the identification and characterization of novel and unknown compounds.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145342832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Isomer-Specific Analysis of PFOS in Wastewater and Avian Eggs Enabled by Cyclic Ion Mobility Spectrometry. 循环离子迁移谱法对废水和鸟蛋中全氟辛烷磺酸的异构体特异性分析

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-22 DOI: 10.1021/jasms.5c00219

Jenise Z Paddayuman, Mindula K Wijayahena, John Michael N Aguilar, Zacheriah A Gernold, Joshua S Wallace, Diana S Aga

{"title":"Isomer-Specific Analysis of PFOS in Wastewater and Avian Eggs Enabled by Cyclic Ion Mobility Spectrometry.","authors":"Jenise Z Paddayuman, Mindula K Wijayahena, John Michael N Aguilar, Zacheriah A Gernold, Joshua S Wallace, Diana S Aga","doi":"10.1021/jasms.5c00219","DOIUrl":"https://doi.org/10.1021/jasms.5c00219","url":null,"abstract":"Perfluorooctanesulfonic acid (PFOS) exists in the environment as a mixture of linear (L-PFOS) and branched (Br-PFOS) isomers. Although it is one of the most frequently detected per- and polyfluoroalkyl substances (PFAS), it is often analyzed and reported as total PFOS with limited attention to the distribution of individual isomers. Here, we used cyclic ion mobility spectrometry (cIMS) with a tunable drift length as an added dimension of separation combined with ultra-high performance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-cIMS-qToF-MS) to separate six PFOS isomers. By applying six passes in cIMS, the differences in drift times (DT) and collision cross sections (CCS) allowed us to distinguish L-PFOS from five Br-PFOS isomers. The disubstituted PFOS isomers were not separated from each other because they had the same DTs. Calibration curves prepared with individual isomers revealed that all Br-PFOS had higher ionization efficiencies (more than 2 to 5 times higher) in electrospray MS than L-PFOS, emphasizing the need for isomer-specific analysis for accurate PFOS quantification. The optimized UHPLC-cIMS-qToF-MS method was then used to determine PFOS isomer patterns in influent and effluent wastewater samples, as well as in avian egg yolk samples. The results showed that Br-PFOS isomers dominate in wastewater (more than 50% of total PFOS), while L-PFOS is significantly enriched in egg yolk samples (over 88%). This study highlights the effectiveness of UHPLC-cIMS-qToF-MS for separating and quantifying PFOS isomers in complex matrices and underscores the importance of evaluating the isomer distribution of other PFAS compounds in environmental and biological samples.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145342840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Space Charge Induced Dissociation Due to Extended Ion Accumulation Preceding Cyclic Ion Mobility Separation. 在循环离子迁移分离之前，由于离子积累的延长，空间电荷诱导解离。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-20 DOI: 10.1021/jasms.5c00227

Sudam S Mane, Easton K Cox, Kenneth W Lee

{"title":"Space Charge Induced Dissociation Due to Extended Ion Accumulation Preceding Cyclic Ion Mobility Separation.","authors":"Sudam S Mane, Easton K Cox, Kenneth W Lee","doi":"10.1021/jasms.5c00227","DOIUrl":"https://doi.org/10.1021/jasms.5c00227","url":null,"abstract":"Cyclic ion mobility spectrometry (cIMS) provides the potential for high resolution separations of small molecule isomers using multiple passes in a closed-loop geometry. Achieving this potential, however, is limited by the analyte stability in the instrument. Fragile ions are susceptible to dissociation when employing long analysis times required by multipass separations. Correctly identifying the causes of analyte ion loss is critical to facilitating high resolution ion mobility separations. Our previous work with dexamethasone and betamethasone demonstrated that the separation of these two epimers was partially limited by fragmentation over long multipass separations. Further investigations into the cause suggest that most analyte loss occurs because of accumulating many ions in the trap prior to cIMS injection rather than long exposure times to the cIMS region of the instrument. This observation aligns with previous observations of ion activation due to space charge effects in high density trapped ion populations. This work demonstrates the unique aspects of space charge induced fragmentation in cIMS directly resulting from variable pre-cIMS ion accumulation times due to multipath separations while reinforcing the importance of regulating ion accumulation prior to IMS.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145336029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Iterative SLIM (itSLIM) for Ultrahigh Resolution Targeted Ion Mobility Analysis. 用于超高分辨率离子迁移率分析的迭代SLIM （itSLIM）。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-19 DOI: 10.1021/jasms.5c00282

Liulin Deng, Ding Zhang, Leonard C Rorrer, Michael J Slemko, Daniel DeBord

{"title":"Iterative SLIM (itSLIM) for Ultrahigh Resolution Targeted Ion Mobility Analysis.","authors":"Liulin Deng, Ding Zhang, Leonard C Rorrer, Michael J Slemko, Daniel DeBord","doi":"10.1021/jasms.5c00282","DOIUrl":"https://doi.org/10.1021/jasms.5c00282","url":null,"abstract":"We present a novel approach for achieving ultrahigh-resolution ion mobility (UHRIM) separations using a structures for lossless ion manipulation (SLIM) ion mobility-mass spectrometry (IM-MS) system. By incorporating a rounded-turn ion path design, ions can be transmitted and separated bidirectionally, enabling an iterative workflow in which mobility-separated ions are returned to the entrance of the serpentine path while preserving their separation order and position. This \"iterative SLIM\" (itSLIM) process can be repeated multiple times with little to no target ion loss to increase the effective path length of the mobility separation. As IM resolution scales with the square root of the separation path length, this method enhances IM resolution without increasing the form factor of the mobility device. It is particularly beneficial for targeted mobility analysis and confident identification where high specificity is required. UHRIM separation was achieved with a two-peak resolution of 2.48 for 18:1 Δ9-cis- and Δ9-trans-phosphatidylethanolamine (PE) lipid isomers at a path length of 120 m. By combining itSLIM separation over a 90-m path with MS/MS fragmentation analysis, a liquid chromatography (LC)-free workflow capable of definitive identification of the isomeric small molecule drugs norcodeine and norhydrocodone was achieved. The UHRIM separation simplifies the resulting MS/MS spectra and improves identification accuracy. Such capabilities are anticipated to enhance the throughput by reducing or eliminating LC run times and robustness of screening workflows. Iterative SLIM provides a powerful strategy for enhancing IM resolution, offering broad utility for high-performance analytical separations.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145317931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Going with the Flow: Mechanistic Insights into Slow Mixing Mode Native Mass Spectrometry. 随流：对慢混合模式原生质谱的机械见解。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-18 DOI: 10.1021/jasms.5c00244

Simar K Dhillon, Duong T Bui, Elena N Kitova, Lara K Mahal, John S Klassen

{"title":"Going with the Flow: Mechanistic Insights into Slow Mixing Mode Native Mass Spectrometry.","authors":"Simar K Dhillon, Duong T Bui, Elena N Kitova, Lara K Mahal, John S Klassen","doi":"10.1021/jasms.5c00244","DOIUrl":"https://doi.org/10.1021/jasms.5c00244","url":null,"abstract":"Slow mixing mode native mass spectrometry (SLOMO-nMS), which monitors the mixing of layered solutions within a nanoflow electrospray ionization (nanoESI) emitter, enables the accurate quantification of biomolecular complexes in vitro, even when absolute concentrations are unknown. The method relies on mass balance principles, assuming that the total concentration of one of the interacting species remains constant throughout the mixing process. While this condition is typically achieved by using identical starting concentrations in both solutions, deviations may arise due to nonuniform mass transport within the emitter. Here, we report the first quantitative investigation of the factors governing solution mixing and analyte transport in a nanoESI emitter under an applied electric field. Using a dual-emitter setup and a panel of dyes varying in size and charge, we dissected the contributions of diffusion, advection, and electrophoretic motion. Our results reveal that diffusion is the primary driver of mixing and, with advection, bulk transport. In contrast, electrophoretic displacement of the analyte is negligible at typical nanoESI voltages. Notably, the effective flow rate associated with analyte diffusion, quantified here for the first time, is found to be comparable to the overall solution flow rates under low-voltage conditions; at higher voltages, advection dominates analyte transport in the emitter. Together, these findings provide support for the mass balance assumptions underlying SLOMO-nMS and have broader implications for other long-duration nMS experiments that rely on a stable solution-phase composition.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145312258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Prediction of Collision-Induced Dissociation Spectra of Deprotonated Oligonucleotides. 去质子化寡核苷酸碰撞诱导解离谱的预测。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-16 DOI: 10.1021/jasms.5c00295

Zhongqi Zhang, Jason Richardson

{"title":"Prediction of Collision-Induced Dissociation Spectra of Deprotonated Oligonucleotides.","authors":"Zhongqi Zhang, Jason Richardson","doi":"10.1021/jasms.5c00295","DOIUrl":"https://doi.org/10.1021/jasms.5c00295","url":null,"abstract":"Developing DNA/RNA-based therapeutics (siRNA, antisense oligonucleotides, mRNA, etc.) requires comprehensive tools for structural characterization. MS/MS remains a main tool for structural characterization of short synthetic DNA/RNA or oligonucleotides produced from the digestion of longer mRNA. To facilitate reliable oligonucleotide identification by MS/MS, a mechanistic model similar to the previously described peptide fragmentation model is developed. The model simulates the kinetics of the oligonucleotide fragmentation process, accounting for competing pathways including charge-remote and charge-directed base losses and backbone cleavages. Oligonucleotides implemented in the model include regular DNA and RNA oligonucleotides, as well as synthetic RNA with 2'-fluoro and 2'-O-methyl modifications. In addition to the five common bases (A, C, G, T, and U), methoxyuracil, N1-methyl pseudouracil, pseudouracil, dihydrouracil, hypoxanthine, and abasic groups are also considered. Phosphate linkages include normal phosphodiester, phosphorothioate, inverted phosphodiester, and inverted phosphorothioate. The model is trained on over 19 000 MS/MS spectra of known deprotonated oligonucleotide precursors and evaluated by k-fold cross validation. The optimized model is capable of predicting the MS/MS spectra of deprotonated oligonucleotides across various collision energies.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Strategies for Minimizing Interference from Metastable Water Clusters in ToF-SIMS 3D Imaging of Frozen Hydrated Biological Samples. 在冷冻水合生物样品的ToF-SIMS三维成像中减少亚稳水团簇干扰的策略。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-15 DOI: 10.1021/jasms.5c00251

Michael Bäumer, Thorsten Adolphs, Richard E Peterson, Heinrich F Arlinghaus, Bonnie J Tyler

{"title":"Strategies for Minimizing Interference from Metastable Water Clusters in ToF-SIMS 3D Imaging of Frozen Hydrated Biological Samples.","authors":"Michael Bäumer, Thorsten Adolphs, Richard E Peterson, Heinrich F Arlinghaus, Bonnie J Tyler","doi":"10.1021/jasms.5c00251","DOIUrl":"https://doi.org/10.1021/jasms.5c00251","url":null,"abstract":"Cryogenic analysis of hydrated biological samples is required to retain their native three-dimensional structure during time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging. However, stable and metastable water cluster ions, originating from water ice, result in spectral interferences over a wide mass range. These interferences worsen the detection of analytes or can lead to misassignments of mass peaks. In this study, we have investigated the water ice spectrum in a gridless multistage reflectron ToF mass analyzer with two acceleration zones prior to the reflectron. The influence of analyzer settings on the spectrum of a cryogenic frozen hydrated organic solution has been investigated. Distinct metastable peaks associated with the loss of a single water molecule or multiple water molecules in different field-free drift zones of the mass analyzer have been identified. The influence of analyzer settings on the position of these metastable peaks has been investigated and used to identify the processes giving rise to these metastable peaks. Strategies for minimizing spectral interference from these metastable peaks have been identified. The results of this work demonstrate that most of the cryogenic frozen hydrated background signals originate from either pure water clusters ((H2O)nH+) or cationized water clusters ((H2O)nR+, where R is a small cation). In the mass range between 200 m/z and 415 m/z, the spectrum primarily contains peaks from the decay of metastable pure and cationized water clusters with the loss of a single H2O molecule during the ion's flight to the detector. Above 415 m/z, metastable peaks due to the loss of multiple H2O molecules increase.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145290606","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-Speed Automated Microdroplet Reactions with Ion-Mobility for Rapid Therapeutic Protein Characterization. 高速自动微滴反应与离子迁移快速治疗蛋白表征。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-14 DOI: 10.1021/jasms.5c00152

Krishna D B Anapindi, Edward J Hsieh, Thomas Walker, Jim Lau, Daniela Tomazela

{"title":"High-Speed Automated Microdroplet Reactions with Ion-Mobility for Rapid Therapeutic Protein Characterization.","authors":"Krishna D B Anapindi, Edward J Hsieh, Thomas Walker, Jim Lau, Daniela Tomazela","doi":"10.1021/jasms.5c00152","DOIUrl":"https://doi.org/10.1021/jasms.5c00152","url":null,"abstract":"In the field of protein therapeutic discovery, it is crucial to characterize molecules quickly and precisely, while using minimal sample amounts. Traditional techniques often require significant amounts of samples (10-20 μg) and can introduce post-translational modification (PTM) artifacts that complicate characterization. This study presents an innovative approach using automated microdroplet-based reactions for ultrafast protein digestion and reduction in under one millisecond. The primary aim is to establish a rapid and reliable method for the characterization of protein therapeutics, essential for confirming the identity of protein molecules and assessing potential liabilities early in the discovery process. Furthermore, we have integrated ion mobility separation with microdroplet reactions to better understand the resulting mass species. Our findings demonstrate that this technique enhances the throughput of protein therapeutic characterization without compromising on accuracy. It is effective across a range of therapeutic protein formats including IgG1 antibodies, Fc-cytokine fusion proteins, and antibody-drug conjugates (ADCs). To the best of our knowledge, this is the first report to apply online microdroplet-based reactions across multiple therapeutic modalities while integrating ion mobility separation, establishing a high-throughput workflow for comprehensive protein analysis.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145285459","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Novel C-terminal Sequence Variant Discovered in an IgG1 Monoclonal Antibody by LC-MS. 用LC-MS在igg1单克隆抗体中发现一个新的c端序列变异。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-13 DOI: 10.1021/jasms.5c00208

Oliver Silerio, Miyang Li, Douglas S Rehder, Huong Le, Bo Jiang, Simon Letarte, Tawnya Flick

{"title":"A Novel C-terminal Sequence Variant Discovered in an IgG1 Monoclonal Antibody by LC-MS.","authors":"Oliver Silerio, Miyang Li, Douglas S Rehder, Huong Le, Bo Jiang, Simon Letarte, Tawnya Flick","doi":"10.1021/jasms.5c00208","DOIUrl":"10.1021/jasms.5c00208","url":null,"abstract":"Sequence variant analysis is critical for characterizing biologic therapeutics and ensuring product quality, consistency, and safety. During routine tryptic peptide mapping of an IgG1 monoclonal antibody therapeutic, we identified a novel variant with a +113 Da mass shift at the heavy chain C-terminus. This variant was present at an unusually high abundance of up to 1.5%. The initial hypotheses suggested a leucine/isoleucine (Leu/Ile) addition; however, HCD multistage tandem mass spectrometry revealed an unexpected two-amino acid substitution (Val-Ala). A synthetic peptide with the hypothesized sequence confirmed this novel sequence variant, exhibiting identical retention time and fragmentation patterns. Further investigation suggested aberrant mRNA splicing, involving a cryptic splice site near glycine-encoding codons in the expression constructs, as a potential underlying mechanism. These findings demonstrate the importance of high-resolution mass spectrometry and alternate fragmentation methods for resolving isobaric ambiguities and highlight the influence of codon optimization on sequence variant profiles.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145278653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular Dynamics of Neurotensin and Lysozyme Soft-Landing on Gold: Influence of the Molecular Projectile Velocity, Incidence Angle and Temperature. 神经紧张素和溶菌酶在黄金上软着陆的分子动力学：分子弹丸速度、入射角和温度的影响。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-10-10 DOI: 10.1021/jasms.5c00174

Samuel Bertolini, Arnaud Delcorte

{"title":"Molecular Dynamics of Neurotensin and Lysozyme Soft-Landing on Gold: Influence of the Molecular Projectile Velocity, Incidence Angle and Temperature.","authors":"Samuel Bertolini, Arnaud Delcorte","doi":"10.1021/jasms.5c00174","DOIUrl":"https://doi.org/10.1021/jasms.5c00174","url":null,"abstract":"Employing large argon cluster ion beams, the iBEAM technique has exhibited aptitude in transferring large intact biomolecules from a target to a collector surface in the vacuum, e.g., lysozyme and glucose oxidase, while preserving their bioactivity. Our molecular dynamics (MD) simulations described the desorption of intact lysozymes, glucose oxidase, and even lysozyme clusters comprising up to five units, thereby suggesting the potential soft desorption of heavy biomolecules and their molecular clusters. In turn, assuming their soft desorption, the present contribution models the landing of a single neurotensin cluster containing 5 neurotensin molecules or one lysozyme molecule onto a gold substrate using reactive MD. The parameter space, including incidence angle, collision velocity, and cluster/protein temperature, is systematically explored. Our simulations show that fragmentation increases with the rise of the velocity, collision angle toward the normal, and temperature. Also, after the collision, the backscattering phenomenon is predominantly influenced by varying the collision velocity but is less affected by the collision angle and temperature. Nonetheless, all molecular projectile parameters play a role in shaping the landing process on gold.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145273304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0