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Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory. 用经典密度泛函理论有效预测mof中多组分吸附等温线和吸附焓。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1021/acs.jpcb.5c08035
Nadine Thiele, Tiong Wei Teh, Benjamin Bursik, Marcel Granderath, Gernot Bauer, Vincent Dufour-Décieux, Philipp Rehner, Rolf Stierle, André Bardow, Niels Hansen, Joachim Gross

We demonstrate that classical density functional theory (DFT) based on the PC-SAFT equation of state is a fast, accurate, and predictive model to predict multicomponent adsorption in porous materials, which is an essential step toward the design of next-generation adsorbents for relevant applications. Using GPU acceleration, adsorption isotherms and adsorption enthalpies can be obtained in a matter of seconds, which is several orders of magnitude faster than grand canonical Monte Carlo (GCMC) simulations. Using metal-organic frameworks as adsorbents and non- or weakly polar molecules as adsorbates, we validate our approach by performing GCMC simulations for binary, ternary, and quaternary mixtures with practically relevant applications, such as noble gas separations (Kr/Xe, Ar/Kr/Xe), direct dry air capture (CO2/N2), hydrogen enrichment (CH4/H2, CH4/H2/N2) and adsorbed natural gas (CH4/C3H8, CH4/C2H6/C3H8, CH4/C2H6/C3H8/N2). Classical DFT reproduces loadings and adsorption enthalpies of the mixtures in close agreement with results from GCMC simulations. Thus, classical DFT expands our toolbox for studying multicomponent adsorption.

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引用次数: 0
Partial Conversion of an Animal-Like Cryptochrome into a Plant Cryptochrome. 类动物隐花色素向植物隐花色素的部分转化。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1021/acs.jpcb.5c06475
Sabine Oldemeyer, Robin Held, Corinna Strothenke, Jan Petersen, Maria Mittag, Tilman Kottke

Cryptochromes act as flavin-binding photoreceptors in many organisms. The green alga Chlamydomonas reinhardtii contains both a plant cryptochrome (pCRY) and an animal-like cryptochrome (aCRY) with very distinct photochemistry. pCRY functions as a blue light receptor, whereas dual-function aCRY acts as a (6-4) photolyase and as a photoreceptor up to 680 nm. aCRY additionally uses 8-hydroxy-5-deazaflavin (8-HDF, F0) as a light-harvesting pigment. The proton donor to flavin in pCRY, an aspartic acid, is replaced by an asparagine in aCRY. Here, the effects of the exchange in aCRY-N395D are studied with and without 8-HDF using nanosecond time-resolved UV-vis and FTIR difference spectroscopy. We show that the exchange of a single amino acid transforms both the photochemistry and the conformational response, even to the level of functionality, by slower photoactivation for DNA repair. Proton transfer from D395 to flavin and hypsochromic shifts occur in aCRY-N395D as in pCRY but with ultrafast kinetics. The flavin neutral radical is formed before 100 ns as opposed to microseconds in pCRY and milliseconds in aCRY. Hallmarks of conformational changes of plant cryptochromes are initiated in aCRY-N395D highlighting the importance of aspartate for signaling. These insights strongly improve our understanding of the differentiation of protein functions within the cryptochrome/photolyase superfamily.

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引用次数: 0
Effect of Mg2+ Ions on Transport Properties in Molten Chloride Fast Reactor Fuels. Mg2+离子对熔融氯化物快堆燃料输运特性的影响。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1021/acs.jpcb.5c08179
Woei Jer Ng, Kateryna Goloviznina, Vincent Sarou-Kanian, Mathieu Salanne, Aydar Rakhmatullin

Molten chloride fast reactors (MCFRs) are emerging as a promising class of molten salt reactor (MSR) designs due to their ability to dissolve large amounts of major actinides while keeping low melting points and sustaining a hard neutron spectrum. In this context, understanding the transport properties of molten salts─such as viscosity and self-diffusivity─is essential for the design and optimization of MSRs with efficient heat transfer. However, an important gap remains in the literature regarding the transport properties in molten chlorides. In this work, we performed classical molecular dynamics (MD) simulations with the polarizable ion model (PIM) to evaluate the viscosities and self-diffusion coefficients of molten NaCl-MgCl2-LaCl3, which was used in our previous work as a simulant for the ARAMIS-A reactor fuel. To validate the accuracy of our approach, calculated transport properties for the NaCl-LaCl3 binary system were benchmarked against capillary viscometry measurements from the literature and our own pulsed-field gradient nuclear magnetic resonance (PFG-NMR) experiments. Our study compares the roles of NaCl and MgCl2 on the transport properties of MCFR fuels. Interestingly, we observe that MgCl2 does not affect LaCl3-poor and LaCl3-rich melts in the same way due to the competition between multivalent ions for chloride ions in their first coordination shells and their ability to form cluster species.

熔融氯化物快堆(MCFRs)由于能够在保持低熔点和保持硬中子谱的同时溶解大量主要锕系元素而成为一种有前途的熔盐堆(MSR)设计。在这种情况下,了解熔盐的输运性质(如粘度和自扩散率)对于设计和优化具有高效传热的msr至关重要。然而,关于熔融氯化物中的输运性质,文献中仍然存在一个重要的空白。在这项工作中,我们使用极化离子模型(PIM)进行经典分子动力学(MD)模拟,以评估熔融NaCl-MgCl2-LaCl3的粘度和自扩散系数,该模型在我们之前的工作中被用作ARAMIS-A反应堆燃料的模拟物。为了验证我们方法的准确性,我们计算了NaCl-LaCl3二元体系的输运性质,并将其与文献中的毛细管粘度测量结果和我们自己的脉冲场梯度核磁共振(PFG-NMR)实验进行了对比。本研究比较了NaCl和MgCl2对MCFR燃料输运性能的影响。有趣的是,我们观察到MgCl2不会以相同的方式影响贫lacl3和富lacl3熔体,这是由于多价离子在它们的第一配位壳中争夺氯离子以及它们形成簇种的能力。
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引用次数: 0
StrEAMM-Thioether: Efficient Structure Prediction for Thioether-Linked Cyclic Peptides. 流-硫醚:硫醚连接环肽的有效结构预测。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-05 DOI: 10.1021/acs.jpcb.5c06368
Minh Ngoc Ho, Jiayuan Miao, Yi Shan, Choi Yi Li, Hiroaki Suga, James D Baleja, Yu-Shan Lin

Cyclic peptides have gained interest as potential therapeutics due to their ability to target specific protein-protein interactions and be membrane-permeable. Understanding the sequence-structure relationship of cyclic peptides would greatly benefit their rational design. However, cyclic peptides tend to adopt multiple conformations in solution, and it remains challenging to use experimental techniques such as solution NMR to delineate their structural ensembles: i.e., the different structures a cyclic peptide adopts and the associated populations. Alternatively, molecular dynamics (MD) simulations can be used to provide such information. However, MD simulations are computationally expensive and not applicable for large-scale screening. Our group has developed the StrEAMM (Structural Ensembles Achieved by Molecular Dynamics and Machine Learning) computational platform and applied it to predict structural ensembles of head-to-tail cyclized pentapeptides and hexapeptides. However, head-to-tail cyclized peptides can be challenging to synthesize due to low yield and complicated reaction workup and product isolation. Furthermore, head-to-tail cyclized peptides are not compatible with screening techniques like mRNA display. Here, we expand the StrEAMM method to thioether-linked cyclic peptides, a popular scaffold in mRNA display. The trained graph neural network models are able to provide fast and simulation-quality structural ensembles for thioether-linked cyclic peptides. Using these models, we identify four thioether-linked cyclic pentapeptides that are predicted to be the best-structured and subsequently experimentally synthesize and characterize them by solution NMR. We observe general agreement between the predicted structures and the NMR results. Ultimately, we envision that StrEAMM-thioether models can work synergistically with the current mRNA platform to streamline the resource-intensive process of drug discovery and design of cyclic peptides.

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引用次数: 0
Development of Mixed Aloe Vera-Gelatin or HPC Hydrogels as Templates for Iodine Entrapment and Their Sustained Release. 芦荟凝胶-明胶或HPC混合水凝胶作为碘吸附和缓释模板的研制。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1021/acs.jpcb.5c08307
Asharani Devi Maisnam, Homendra Naorem

Aloe vera gel, a polysaccharide-rich, plant-derived hydrogel with excellent biocompatibility and inherent wound-healing activity, was explored as a natural template for iodine delivery as an iodophor in gel form. Although pure aloe vera hydrogel exhibited no significant interaction with iodine, as evident from absorption spectroscopy, it could entrap up to ∼10% available iodine in 3 h. However, more than half of the entrapped iodine was released within the first 2 h, indicating its limited suitability as a standalone iodophor. The entrapment and release characteristics of the aloe vera hydrogel were effectively modulated by blending it with water-soluble polymers such as gelatin or hydroxypropyl cellulose (HPC) to form mixed hydrogel network materials. The iodine entrapment ability increased from 10% by pure aloe vera to 25%, 35%, and 45% upon blending with 20%, 50%, and 80% gelatin, respectively, over ∼6 h time. In contrast, HPC-blended aloe vera hydrogels exhibited slower iodine entrapment of ∼20% over 20 h. Iodine release studies revealed that the rapid release of 50% of the entrapped iodine by pure aloe vera hydrogels in less than 2 h could be significantly reduced to less than 25% over a period of 6 h when blended with 20% gelatin; the release can further be made slower by increasing the amount of gelatin in the mixed hydrogels. Aloe vera-HPC mixed hydrogels, on the other hand, showed a sustained and controlled iodine release steadily increasing to ∼45% over 26 h making it more suitable for long-term antiseptic and wound-healing applications. The mixed hydrogels of aloe vera with gelatin or HPC employed in the present study have been characterized using FTIR, SEM, EDX, and XRD. Raman spectral analysis showed the presence of triiodide (I3-) and pentaiodide (I5-) as predominant iodine species in the hydrogel matrix.

芦荟凝胶是一种富含多糖的植物源性水凝胶,具有良好的生物相容性和固有的伤口愈合活性,是一种以凝胶形式作为碘输送的天然模板。虽然纯芦荟水凝胶与碘没有明显的相互作用,但从吸收光谱可以看出,它可以在3小时内捕获高达10%的有效碘。然而,超过一半的捕获碘在前2小时内释放,表明其作为独立碘伏的适用性有限。通过将芦荟水凝胶与明胶或羟丙基纤维素(HPC)等水溶性聚合物混合形成混合水凝胶网络材料,有效地调节了芦荟水凝胶的包封和释放特性。在约6小时的时间内,碘的吸附能力从纯芦荟的10%增加到分别与20%、50%和80%的明胶混合后的25%、35%和45%。相比之下,hpc混合的芦荟水凝胶在20小时内的碘捕获速度较慢,约为20%。碘释放研究表明,纯芦荟水凝胶在不到2小时内快速释放50%的碘,当与20%的明胶混合时,在6小时内可显着降低到不到25%;通过增加混合水凝胶中明胶的含量,可以进一步减慢释放速度。另一方面,芦荟- hpc混合水凝胶显示出持续和可控的碘释放,在26小时内稳定增加到45%,使其更适合长期防腐和伤口愈合应用。用FTIR、SEM、EDX和XRD对本研究中芦荟与明胶或HPC的混合水凝胶进行了表征。拉曼光谱分析表明,水凝胶基质中主要存在三碘化物(I3-)和五碘化物(I5-)。
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引用次数: 0
Structural Origin of Translational Jumps and Allied Dynamical Anomalies in Supercooled Water. 过冷水中平动跳变的结构成因及相关动力异常。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1021/acs.jpcb.5c07141
Venkatesh Nagaraj, Snehasis Daschakraborty

The microscopic origin of dynamical anomalies in supercooled water remains a long-standing puzzle. Using extensive molecular dynamics simulations and the translational jump-diffusion (TJD) formalism, we reveal that these anomalies originate from rare but crucial translational jumps, which are large-amplitude displacements of water molecules. We discover a distinct structural mechanism for jump initiation, characterized by a coherent sequence of local fluctuations: loss of tetrahedral order, weakening of hydrogen bonds, and a "push-pull solvation" effect marked by the expansion of the first and compression of the second solvation shell. At deeply supercooled temperatures, long-range spatial correlations amplify this collective push-pull effect, leading to a dominant jump contribution to diffusion. Our results establish a direct link between local structural fluctuations and macroscopic transport anomalies, offering a unified microscopic basis for the breakdown of classical transport laws in supercooled water.

过冷水动力学异常的微观成因一直是一个长期存在的难题。通过广泛的分子动力学模拟和平移跳跃-扩散(TJD)形式,我们揭示了这些异常源于罕见但至关重要的平移跳跃,这是水分子的大振幅位移。我们发现了跳跃起始的独特结构机制,其特征是局部波动的连贯序列:四面体顺序的丧失,氢键的减弱,以及以第一层溶剂化壳膨胀和第二层溶剂化壳压缩为标志的“推拉式溶剂化”效应。在深度过冷的温度下,长程空间相关性放大了这种集体推拉效应,导致扩散的主要跃变贡献。我们的研究结果建立了局部结构波动与宏观输运异常之间的直接联系,为经典输运定律在过冷水中的破坏提供了统一的微观基础。
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引用次数: 0
35Cl Nuclear Quadrupole Resonance: A Cl-specific Probe of Local Structural Motifs in PVC. 35Cl核四极共振:聚氯乙烯局部结构基序的cl特异性探针。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-04 DOI: 10.1021/acs.jpcb.5c08138
Anna G Nobile, Christophe Copéret

35Cl nuclear quadrupole resonance (NQR) and Density functional theory (DFT) computations are combined to characterize chlorine environments in polyvinyl chloride (PVC) and detect structural defects. Calculations validated against reference data enable to classify two main groups of signals: terminal and internal chlorines, the former having ∼1 MHz higher ν. We also predict distinct 35Cl NQR signatures for chlorine vacancies and additional vicinal/geminal chlorines, resulting in an increased ν. Using this methodology, two types of PVC samples are analyzed: commercial high-MW and low-MW PVC. Both show numerous Cl environments associated with both terminal and internal Cl, as well as additional features indicating the presence of Cl defects. Analysis of a partially dechlorinated PVC reveals that dechlorination primarily occurs at the terminal positions, while multichlorinated sites are less reactive and remain mostly untouched. This combined computational-experimental approach demonstrates that 35Cl NQR can sensitively distinguish chlorine sites in PVC, enabling the direct detection of defects relevant to stability, degradation, and recycling strategies.

将35Cl核四极共振(NQR)和密度泛函理论(DFT)计算相结合,用于表征聚氯乙烯(PVC)中的氯环境并检测结构缺陷。根据参考数据验证的计算可以对两组主要信号进行分类:终端氯和内部氯,前者的ν高约1 MHz。我们还预测了氯空位和额外的邻氯/双氯的明显35Cl NQR特征,导致ν增加。使用这种方法,分析了两种类型的PVC样品:商业高mw和低mw PVC。两者都显示了与终端和内部Cl相关的大量Cl环境,以及表明Cl缺陷存在的附加特征。对部分脱氯的PVC的分析表明,脱氯主要发生在末端位置,而多氯化的位点反应性较弱,大部分不受影响。这种计算与实验相结合的方法表明,35Cl NQR可以灵敏地区分PVC中的氯位点,从而能够直接检测与稳定性、降解和回收策略相关的缺陷。
{"title":"<sup>35</sup>Cl Nuclear Quadrupole Resonance: A Cl-specific Probe of Local Structural Motifs in PVC.","authors":"Anna G Nobile, Christophe Copéret","doi":"10.1021/acs.jpcb.5c08138","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c08138","url":null,"abstract":"<p><p><sup>35</sup>Cl nuclear quadrupole resonance (NQR) and Density functional theory (DFT) computations are combined to characterize chlorine environments in polyvinyl chloride (PVC) and detect structural defects. Calculations validated against reference data enable to classify two main groups of signals: terminal and internal chlorines, the former having ∼1 MHz higher ν. We also predict distinct <sup>35</sup>Cl NQR signatures for chlorine vacancies and additional vicinal/geminal chlorines, resulting in an increased ν. Using this methodology, two types of PVC samples are analyzed: commercial high-MW and low-MW PVC. Both show numerous Cl environments associated with both terminal and internal Cl, as well as additional features indicating the presence of Cl defects. Analysis of a partially dechlorinated PVC reveals that dechlorination primarily occurs at the terminal positions, while multichlorinated sites are less reactive and remain mostly untouched. This combined computational-experimental approach demonstrates that <sup>35</sup>Cl NQR can sensitively distinguish chlorine sites in PVC, enabling the direct detection of defects relevant to stability, degradation, and recycling strategies.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111486","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
New Insights into Intersystem Crossing in Substituted Aromatics: Singlet-Triplet Conversion in Carbonyl-Substituted Anthracenes. 取代芳烃系统间交叉的新认识:羰基取代蒽的单重态-三重态转化。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1021/acs.jpcb.5c07987
Cesar A Guarin, Alejandro Larios-Sandoval, Michelle Avila-Serna, Melissa Bravo-Romero, Jesús Jara-Cortés, Antonio Resendiz-Pérez, Jorge Peon

A new study is presented to elucidate the photodynamics of model carbonyl-substituted polyaromatics targeting the relevance of carbonyl-group orientation and torsional re-equilibration on intersystem crossing (ISC). Our experiments focused on 9-acetylanthracene (9AA) using femtosecond resolved spectroscopy. In the ground state of this molecule, steric interactions force the carbonyl substituent into a near-perpendicular orientation relative to the aromatic system. The time-resolved signals from 9AA show that ISC takes place after spectral shifts that reflect the evolution of the carbonyl group to a slanted geometry as it adjusts to a dihedral angle of around 40° with respect to the aromatic plane. Depending on the solvent, in 9AA manifold crossing takes place on the 3 to 25 ps time-scale. On the other hand, for 2-acetylanthracene (2AA) which is coplanar in both S0 and S1, the emission lifetimes can reach several nanoseconds. Analysis of these systems at the highest available theoretical levels reveals further insights into the excited-state dynamics. For 9AA and in contrast with previous publications, it is established that for all relevant geometries, the first excited singlet retains a ππ* character and decays through ISC with no involvement of other singlet states. The manifold crossing involves the interaction with the triplet manifold through states which's transition orbitals are partially localized at the acetyl substituent. Specifically, the slanted geometry of the carbonyl group in 9AA and the potential energy surface around the equilibrium S1 geometry implies significant spin-orbit interactions and accelerated manifold-crossings. The present results highlight the relevance of substituent reorientation and their slanted geometries which appear to be a dominant feature in carbonyl and nitrated aromatic systems which show rapid ISC dynamics. In the article, we include details on the differences in the mechanisms operating in these two kinds of systems which show the fastest ISC rates among organic chromophores.

针对羰基取向与系统间交叉(ISC)中扭转再平衡的相关性,提出了一项新的研究来阐明模型羰基取代多芳烃的光动力学。我们的实验重点是用飞秒分辨光谱分析9-乙酰镧(9AA)。在这个分子的基态,空间相互作用迫使羰基取代基相对于芳香体系成一个接近垂直的方向。9AA的时间分辨信号表明,ISC发生在光谱位移之后,这反映了羰基在相对于芳香面调整到40°左右的二面角时向倾斜几何形状的演变。根据溶剂的不同,在9AA歧管交叉发生在3到25ps的时间尺度上。另一方面,在S1和S0中均为共面的2-乙酰镧(2AA),其发射寿命可达数纳秒。在可用的最高理论水平上对这些系统进行分析,揭示了对激发态动力学的进一步见解。对于9AA,与以往的文献相比,我们确定了对于所有相关几何,第一激发单重态保持ππ*特征,并通过ISC衰减,而不涉及其他单重态。流形交叉涉及到与三态流形的相互作用,其跃迁轨道部分定位于乙酰基取代基上。具体来说,9AA中羰基的倾斜几何和平衡S1几何附近的势能面意味着显著的自旋轨道相互作用和加速流形交叉。目前的结果强调了取代基重定向及其倾斜几何形状的相关性,这似乎是羰基和硝化芳香体系中表现出快速ISC动力学的主要特征。在本文中,我们详细介绍了这两种系统中运行机制的差异,这两种系统在有机发色团中显示出最快的ISC速率。
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引用次数: 0
New Fluorescent Probes, Their Spectroscopic Properties, and an Iterative Analysis of Their Complexation with Cyclodextrins. 新型荧光探针及其光谱特性及其与环糊精络合的迭代分析。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1021/acs.jpcb.5c06255
Monika Topa-Skwarczyńska, Patryk Szymaszek, Anna Chachaj-Brekiesz, Mariusz Galek, Joanna Ortyl, Roman Popielarz

Spectroscopic properties of a series of substituted 7-phenylamino-3-(2-pyridyl)coumarins have been characterized, and their ability to form host-guest inclusion complexes with cyclodextrins has been evaluated by the determination of the corresponding host-guest association constants. It has been found that the pyridylcoumarins form 1:1 host-guest complexes with sulfobutylated β-cyclodextrin (Captisol). Their host-guest association constants vary in the range 17-122 dm3 mol-1, depending on the type of substituent. The association constant decreases with an increase of the electron-withdrawing character of the substituents, which suggests that the pyridylcoumarins interact with positively charged sites within the cyclodextrin cavity. Moreover, the problem associated with the Benesi-Hildebrand method, commonly used for determination of the host-guest association constants, has been clearly demonstrated and the use of an alternative data workup method, based on consecutive iterations methodology, is presented and explained in detail to enable the application of this methodology also to other experimental data sets, not necessarily related to the Benesi-Hildebrand equation.

对一系列取代的7-苯基氨基-3-(2-吡啶基)香豆素的光谱性质进行了表征,并通过测定相应的主-客结合常数对其与环糊精形成主-客包合物的能力进行了评价。吡啶基香豆素与巯基丁基化β-环糊精(Captisol)形成1:1的主客体配合物。它们的主客体缔合常数在17-122 dm3 mol-1范围内变化,取决于取代基的类型。结合常数随取代基吸电子特性的增加而减小,表明吡啶基香豆素与环糊精腔内的正电荷位相互作用。此外,与通常用于确定主客关联常数的Benesi-Hildebrand方法相关的问题已被清楚地证明,并且基于连续迭代方法的替代数据处理方法的使用已被提出并详细解释,以使该方法也应用于其他实验数据集,不一定与Benesi-Hildebrand方程相关。
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引用次数: 0
Unusual Hydrations of Amide I: An Insight into Protein Structure and Flexibility. 酰胺I的不寻常水合作用:对蛋白质结构和柔韧性的洞察。
IF 2.9 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2026-02-03 DOI: 10.1021/acs.jpcb.5c08241
Suranjana Chakrabarty, Manisha Bhattacharya, Sudipta Saha, Madhurima Chatterjee, Jayanta Mukhopadhyay, Anup Ghosh

The higher atomic mass of deuterium basically affects hydrogen-bonding interactions and solvent association, raising critical alarms about the precision of biomolecular measurements executed in heavy water. Herein, we combine linear infrared (IR) spectroscopy, circular dichroism (CD) spectroscopy, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations to explore how solvent isotopic exchange alters protein structure as well as dynamics. Comparative studies of different protonated (H2O, CH3OH) and deuterated (D2O, CD3OD) solvents expose noticeable differences in hydrogen-bond lifetimes, solvation patterns, and protein secondary structural constancy. Particularly, the amide I hydrogen-bonded complex shows suggestively longer lifetimes in D2O than in H2O, reflecting slower hydrogen-bond dynamics and reduced flexibility of the protein backbone. Similar effects are detected in methanol/methanol-d4, also highlighting that these phenomena are not unique to water but are intrinsic to deuterium replacement. These multitechnique results clearly validate that biomolecular structures and dynamical behaviors in deuterated solvents are markedly different from those in their protonated surroundings. Our conclusions extend the understanding of isotope substitution effects in solvation and underscore the necessity for careful interpretation of experimental data acquired in D2O or other deuterated solvents, mainly when concluding native biological conditions.

较高的氘原子质量基本上影响了氢键相互作用和溶剂结合,对在重水中进行的生物分子测量的精度提出了严重的警告。在此,我们结合线性红外(IR)光谱、圆二色(CD)光谱、分子动力学(MD)模拟和密度泛函理论(DFT)计算来探索溶剂同位素交换如何改变蛋白质结构和动力学。不同质子化(H2O, CH3OH)和氘化(D2O, CD3OD)溶剂的比较研究揭示了氢键寿命、溶剂化模式和蛋白质二级结构常数的显著差异。特别是,酰胺I氢键配合物在D2O中的寿命明显长于在H2O中的寿命,这反映了较慢的氢键动力学和蛋白质主链柔韧性的降低。在甲醇/甲醇-d4中也检测到类似的效应,也强调这些现象不是水所特有的,而是氘置换所固有的。这些多技术结果清楚地证实了氘化溶剂中的生物分子结构和动力学行为与质子化环境中的生物分子结构和动力学行为明显不同。我们的结论扩展了对溶剂化中同位素取代效应的理解,并强调了在D2O或其他氘化溶剂中获得的实验数据的仔细解释的必要性,主要是在总结本地生物条件时。
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引用次数: 0
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