ACS Publications最新文献_第7页

Correction to "Relativistic Effects in Ligand Field Theory (II): Optical and Magnetic Properties of d¹ Atoms in Cubic and Tetragonal Symmetries". 修正“配体场论中的相对论效应（二）：立方和四方对称中d1原子的光学和磁性”。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-09-10 DOI: 10.1021/acs.jpca.5c06050

Jhon Fredy Pérez-Torres

引用次数: 0

Core-Level Photoelectron Angular Distributions from Bulk-Solvated to Surface-Active Aqueous Potassium Carboxylate Salts. 从体溶剂化到表面活性羧酸钾盐的核能级光电子角分布。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-10 DOI: 10.1021/acs.jpcb.5c03673

Tamires M Gallo, Kalil Cristhian Figueiredo Toledo, Georgia Michailoudi, Ricardo Dos Reis Teixeira Marinho, Olle Björneholm, Noelle Walsh, Gunnar Öhrwall

{"title":"Core-Level Photoelectron Angular Distributions from Bulk-Solvated to Surface-Active Aqueous Potassium Carboxylate Salts.","authors":"Tamires M Gallo, Kalil Cristhian Figueiredo Toledo, Georgia Michailoudi, Ricardo Dos Reis Teixeira Marinho, Olle Björneholm, Noelle Walsh, Gunnar Öhrwall","doi":"10.1021/acs.jpcb.5c03673","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c03673","url":null,"abstract":"Photoelectron angular distributions are reported for a series of aqueous potassium carboxylate solutions, ranging from bulk-solvated to strongly surface-active species. The quantitative information determined from this work demonstrates how the measured photoelectron angular distributions are influenced by the ions' increasing propensity for the surface in aqueous solutions. Our study provides insight into the relative depth and location of the carboxylate functional group, which is valuable for investigating the adsorption of organic molecules at liquid-vapor interfaces. This work provides a further demonstration that the liquid microjet technique employed together with the measurement of photoelectron angular distributions presents a promising avenue for determining the electronic and surface properties of solutes in liquid water and at the liquid-vapor interface, information that has potential application in fields such as atmospheric chemistry, biophysics, and materials science.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145028580","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

Recent Advances in the Isolation, Bioactivity, Biosynthesis, and Total Synthesis of Hamigerans. Hamigerans的分离、生物活性、生物合成和全合成研究进展。

IF 3.6 2区生物学

Journal of Natural Products Pub Date : 2025-09-10 DOI: 10.1021/acs.jnatprod.5c00825

Xia Zhou, Jian-Hua Xie, Yao Jian, Xue-Song Gu, Yimou Gong, Dong Yi, Ying Xiong

引用次数: 0

Ultrafast Correlation Energy Estimator. 超快相关能量估计。

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-09-10 DOI: 10.1021/acs.jpca.5c04423

Mateusz Witkowski, Szymon Śmiga, So Hirata, Pavlo O Dral, Ireneusz Grabowski

{"title":"Ultrafast Correlation Energy Estimator.","authors":"Mateusz Witkowski, Szymon Śmiga, So Hirata, Pavlo O Dral, Ireneusz Grabowski","doi":"10.1021/acs.jpca.5c04423","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c04423","url":null,"abstract":"A virtually no-cost method is proposed that can compute the correlation energies of general, covalently bonded, organic, and inorganic molecules (including conjugated π-electron systems) with a well-defined dominant Lewis structure at the accuracy of 99.5% of the near-exact values determined by the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] in the complete-basis-set (CBS) limit. This Correlation Energy Per Bond (CEPB) method assigns a partial correlation energy to each bond type (characterized by the identities of the two atoms forming the bond and its integer bond order) and to a lone pair, regardless of the bond length, bond angle, sp-hybridization, π-electron conjugation, ionicity, noncovalent interactions, etc. At its current stage, the method is mainly suitable for near-equilibrium geometries. The correlation energies per bond are determined by a fit to the CCSD(T)/CBS benchmarks. It can neither improve the equilibrium structures nor discern conformers or positional isomers, yet its accuracy for reaction energies rivals that of the second-order Møller-Plesset perturbation theory, which is far more expensive. Its promising performance underscores the possibility that surprisingly compact, chemically intuitive molecular fragments exist into which correlation energies can be partitioned, leading to various ultrafast correlation-energy estimators tailored to different purposes.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145032462","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

Evaporation of Ethanol from Liquid Ethanol and Water-Ethanol Mixtures: Mechanism, Kinetics, and Free Energy Changes for Different Compositions of the Mixtures. 液体乙醇和水-乙醇混合物中乙醇的蒸发：机理、动力学和混合物中不同成分的自由能变化。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-10 DOI: 10.1021/acs.jpcb.5c01841

Prashant Kumar Pandey, Amalendu Chandra

{"title":"Evaporation of Ethanol from Liquid Ethanol and Water-Ethanol Mixtures: Mechanism, Kinetics, and Free Energy Changes for Different Compositions of the Mixtures.","authors":"Prashant Kumar Pandey, Amalendu Chandra","doi":"10.1021/acs.jpcb.5c01841","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c01841","url":null,"abstract":"Understanding the evaporation mechanism of liquid ethanol and ethanol-water binary mixtures is important for numerous scientific and industrial processes. The amount of water in liquid water-ethanol mixtures can significantly affect how quickly ethanol molecules evaporate. Here, we study the mechanism and rate of evaporation of ethanol from pure liquid ethanol and ethanol/water binary mixtures through both unbiased molecular dynamics simulations and biased simulations using the umbrella sampling method. We first calculated the surface tension of pure ethanol and the mixtures, which are found to be consistent with those obtained in experiments. The rate of evaporation decreases as the surface tension increases with an increasing amount of water in ethanol. The free energy of evaporation is found to be positive, and it also increases with an increasing water concentration, which again can be linked to the slower evaporation rate for higher water concentration. The making and breaking of hydrogen bonds are found to play vital roles in the process of evaporation. The energy transfer to the evaporating molecule occurs through collision and hydrogen bonding interactions, which lead to the translation of the ethanol molecule from the surface to the vapor phase. Molecular identifications are made for the last interacting molecule, which provides the required kinetic energy to the evaporating ethanol molecule through collisional encounters before the breaking of the last hydrogen bond of the evaporating molecule.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145032468","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

Precedent Finder: Locating Pareto-Optimal Reactions. 先例发现者：定位帕累托最优反应。

IF 5.3 2区化学

Journal of Chemical Information and Modeling Pub Date : 2025-09-10 DOI: 10.1021/acs.jcim.5c01797

Christoph A Bauer, Thierry Kogej, Samuel Genheden, Per-Ola Norrby

引用次数: 0

Slimmer Geminals For Accurate F12 Electronic Structure Models. 更纤薄的金属，用于精确的F12电子结构模型。

IF 5.5 1区化学

Journal of Chemical Theory and Computation Pub Date : 2025-09-10 DOI: 10.1021/acs.jctc.5c00971

Samuel R Powell, Kshitijkumar A Surjuse, Bimal Gaudel, Edward F Valeev

引用次数: 0

Structural Elucidation and Covalent Modulation of the Autorepressed Orphan Nuclear Receptor NR2F6. 自抑制孤儿核受体NR2F6的结构解析和共价调控。

IF 3.8 2区生物学

ACS Chemical Biology Pub Date : 2025-09-10 DOI: 10.1021/acschembio.5c00475

Guido J M Oerlemans, Maxime C M van den Oetelaar, Siebe P van den Elzen, Luc Brunsveld

{"title":"Structural Elucidation and Covalent Modulation of the Autorepressed Orphan Nuclear Receptor NR2F6.","authors":"Guido J M Oerlemans, Maxime C M van den Oetelaar, Siebe P van den Elzen, Luc Brunsveld","doi":"10.1021/acschembio.5c00475","DOIUrl":"https://doi.org/10.1021/acschembio.5c00475","url":null,"abstract":"The orphan nuclear receptor NR2F6 (Nuclear Receptor subfamily 2 group F member 6) is an emerging therapeutic target for cancer immunotherapy. Upregulation of NR2F6 expression in tumor cells has been linked to proliferation and metastasis, while in immune cells NR2F6 inhibits antitumor T-cell responses. Small molecule modulation of NR2F6 activity might therefore be a novel strategy in cancer treatment, benefiting from this dual role of NR2F6. However, there are no molecular strategies available for targeting NR2F6, hampered among others by lack of structural insights and appropriate biochemical assays. To overcome these challenges, several noncanonical nuclear receptor coregulator peptide motifs were identified to be constitutively recruited to the NR2F6 ligand binding domain (LBD). Co-crystallization of the NR2F6 LBD with a peptide from the coregulator Nuclear Receptor Binding SET Domain Protein 1 (NSD1) enabled, for the first time, the structural elucidation of the unliganded (apo) form of NR2F6. This revealed an autorepressed, homodimeric LBD conformation in which helix 12 folds over the canonical coregulator binding site, generating an alternative contact surface for NSD1 binding. Screening of a focused library of covalent NR probes identified compounds that preferentially target a cysteine residue near the NSD1 binding site, inhibiting NR2F6 coregulator recruitment. Combined, these results provide structural insights into the ligand-independent transcriptional activity of NR2F6 and may serve as a starting point for the development of novel NR2F6 modulators.","PeriodicalId":11,"journal":{"name":"ACS Chemical Biology","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145032391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reconciling a Kinetic Model for Dimerization of the EGFR Using Single-Molecule Tracking in Living Cells. 在活细胞中使用单分子跟踪调和EGFR二聚化的动力学模型。

IF 2.9 2区化学

The Journal of Physical Chemistry B Pub Date : 2025-09-10 DOI: 10.1021/acs.jpcb.5c01291

Kiwook Kim, Juhee Jang, Juhyeong Cho, Yongdeok Ahn, Seunghyeon Jeong, Jiwon Shin, Kyungmoo Yea, Wonhee John Lee, Daeha Seo

{"title":"Reconciling a Kinetic Model for Dimerization of the EGFR Using Single-Molecule Tracking in Living Cells.","authors":"Kiwook Kim, Juhee Jang, Juhyeong Cho, Yongdeok Ahn, Seunghyeon Jeong, Jiwon Shin, Kyungmoo Yea, Wonhee John Lee, Daeha Seo","doi":"10.1021/acs.jpcb.5c01291","DOIUrl":"https://doi.org/10.1021/acs.jpcb.5c01291","url":null,"abstract":"Epidermal growth factor receptor (EGFR) dimerization plays a pivotal role in cellular signaling, influencing proliferation and disease progression, particularly in cancer. Despite extensive studies, the quantitative relationship between EGFR expression levels and dimerization efficiency remains incompletely understood. In this study, we investigated EGFR dimerization kinetics using ensemble-level biochemical assays and single-molecule tracking (SMT) in living cells. Our findings revealed noncanonical negative cooperative dimerization, where the monomer-to-dimer transition rate decreased as EGFR expression increased, challenging the assumptions of a simplistic reaction model. Furthermore, we identified a dimer-specific degradation pathway highlighting the open-system nature of the plasma membrane environment. These findings establish a quantitative framework for understanding EGFR dimerization dynamics, offering insights into the complex regulatory principles governing membrane protein interactions. This model not only improves our understanding of EGFR-mediated signaling but also suggests broader applicability for the therapeutic targeting of membrane protein systems.","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145032507","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

Accelerating Transition State Search and Ligand Screening for Organometallic Catalysis with Reactive Machine Learning Potential. 具有反应性机器学习潜力的有机金属催化加速过渡态搜索和配体筛选。

IF 5.5 1区化学

Journal of Chemical Theory and Computation Pub Date : 2025-09-10 DOI: 10.1021/acs.jctc.5c01047

Kun Tang, Yujing Zhao, Lei Zhang, Jian Du, Qingwei Meng, Qilei Liu

{"title":"Accelerating Transition State Search and Ligand Screening for Organometallic Catalysis with Reactive Machine Learning Potential.","authors":"Kun Tang, Yujing Zhao, Lei Zhang, Jian Du, Qingwei Meng, Qilei Liu","doi":"10.1021/acs.jctc.5c01047","DOIUrl":"https://doi.org/10.1021/acs.jctc.5c01047","url":null,"abstract":"Organometallic catalysis lies at the heart of numerous industrial processes that produce bulk and fine chemicals. The search for transition states and screening for organic ligands are vital in designing highly active organometallic catalysts with efficient reaction kinetics. However, identifying accurate transition states necessitates computationally intensive quantum chemistry calculations. In this work, a reactive machine learning potential (RMLP) model is developed to accelerate transition state optimizations and ligand screening for organometallic catalysis based on an automated transition state database construction method and a higher-order equivariant message passing neural network. In case studies involving the ethylene hydrogenation reaction catalyzed by organometallic catalysts, RMLP rapidly predicts potential energy surfaces along intrinsic reaction coordinate paths, achieving speeds nearly 3 orders of magnitude faster than those of rigorous quantum chemistry calculations. Meanwhile, it maintains comparable accuracy with a root-mean-square deviation of 0.307 Å for transition state geometries and a mean absolute error of 0.871 kJ·mol-1 for reaction barriers on the external test set, significantly outperforming semiempirical quantum chemistry methods. Our RMLP model offers an effective alternative to both rigorous and semiempirical quantum chemistry approaches for rapid and precise transition state optimizations, facilitating high-throughput screening of advanced organometallic catalyst ligands.","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":""},"PeriodicalIF":5.5,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145028565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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