Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory
文献信息
Patrick Norman, Joseph Parello, Prasad L. Polavarapu, Mathieu Linares
It is demonstrated that time-dependent density functional theory (DFT) calculations can accurately predict changes in near-UV electronic circular dichroism (ECD) spectra of DNA as the structure is altered from the linear (free) B-DNA form to the supercoiled N-DNA form found in nucleosome core particles. At the DFT/B3LYP level of theory, the ECD signal response is reduced by a factor of 6.7 in going from the B-DNA to the N-DNA form, and it is illustrated how more than 90% of the individual base-pair dimers contribute to this strong hypochromic effect. Of the several inter-base pair parameters, an increase in twist angles is identified as to strongly contribute to a reduced ellipticity. The present work provides first evidence that first-principles calculations can elucidate changes in DNA dichroism due to the supramolecular organization of the nucleoprotein particle and associates these changes with the local structural features of nucleosomal DNA.
相关文献
Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase
Paul E. Crider, Matthias Vonderach, Patrick Weis
DOI: 10.1039/C2CP43808A
Modeling environment effects on spectroscopies through QM/classical models
Benedetta Mennucci
DOI: 10.1039/C3CP44417A
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes
Diana Yepes, Oscar Donoso-Tauda, Patricia Pérez, Pablo Jaque
DOI: 10.1039/C3CP44197K
Ultrafast photoinduced dynamics of halogenated cyclopentadienes: observation of geminate charge-transfer complexes in solution
T. J. A. Wolf, R. Radloff, P. Lang, A. Stolow, A.-N. Unterreiner
DOI: 10.1039/C3CP44295K
High permeability and salt rejection reverse osmosis by a zeolite nano-membrane
Yilun Liu
DOI: 10.1039/C3CP43854F
Analysis of visible-light-active Sn(ii)–TiO2 photocatalysts
Venkata Bharat Ram Boppana, Feng Jiao, Dave Newby, Jr., Jude Laverock, Kevin E. Smith, Jean Claude Jumas, Greg Hutchings, Raul F. Lobo
DOI: 10.1039/C3CP44635B
Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study
Kees-Jan Weststrate, Ludo Juurlink
DOI: 10.1039/C3CP44503H
Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theory
Arnošt Mládek, Miroslav Krepl, Michal Otyepka, Pavel Banáš, Marie Zgarbová, Petr Jurečka
DOI: 10.1039/C3CP44383C
您可能还喜欢
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮(CAS号:7652-29-1)应用于哪些行业?
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮主要应用于医药、农药和聚合物等领域。在医药领域,该化合物可用于合成抗菌药物;在农药领域,可用作杀虫剂的中间体;在聚...
活性氧化铝(CAS号:1302-74-5)应用于哪些行业?
活性氧化铝广泛应用于医药、聚合物、传感器、半导体和催化等领域。在医药行业,活性氧化铝用作吸附剂和干燥剂,有助于去除杂质和水分。在聚合物行业,它用作增白剂和抗结块...
什么是硅胶(CAS号:112926-00-8)?
硅胶(Silica gel, pptd.,cryst.-free)是一种无定形、多孔的硅酸盐材料,主要成分为二氧化硅(SiO₂)。其结构由硅氧四面体构成,通过酸...
二乙基甲基一氢硅烷(CAS号:760-32-7)的主要用途是什么?
二乙基甲基一氢硅烷主要用于有机合成、表面处理以及作为溶剂。它还被用作合成其他硅烷化合物的原料,以及在涂料、粘合剂和密封剂中的应用。
在合成中是否有N-花生四烯酰基甘氨酸(CAS号:179113-91-8)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如N-亚油酰基甘氨酸或N-花生二烯酰基甘氨酸。这些替代品在结构上有类似的双键位置,但可能具有不同的物理化...
在合成中是否有1-(4-甲氧基苯基)丙烷-1,2-二酮(CAS号:10557-27-4)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如1-(3-甲氧基苯基)丙烷-1,2-二酮或1-(4-羟基苯基)丙烷-1,2-二酮。这些替代品具有相似的...
N-(4-氨基-1-苄基-3-羟基-5-苯基戊基)-3-甲基-2-(2-氧代四氢嘧啶-1-基)-丁酰胺 5-氧代吡咯烷-2-甲酸(CAS号:192726-06-0)通常如何合成?
该化合物通常通过一系列复杂的有机合成步骤获得。首先,通过芳香族化合物的羟基化反应获得羟基化产物,然后通过酰化反应形成酰胺中间体,最后通过环化反应得到目标产物。常...
(S)-2-氨基-3-喹啉-2-丙酸(CAS号:161513-46-8)的市场或研究趋势如何?
该化合物作为生物活性化合物,尤其是在药物化学领域表现出色。近年来,随着对新型抗炎、抗病毒和抗癌药物的研究增加,其市场和研究趋势持续增长。此外,其在神经科学领域的...
核黄素磷酸钠(CAS号:130-40-5)安全吗?
核黄素磷酸钠在常规使用条件下安全,但高剂量可能引起刺激性反应。操作时需佩戴防护手套和护目镜,避免吸入粉尘。若接触皮肤或眼睛,应立即用大量清水冲洗。急救时需根据接...
盐酸丙胺卡因杂质A(EP) 标准品(CAS号:19281-31-3)通常如何合成?
盐酸丙胺卡因杂质A(EP) 标准品可通过重氮化反应和随后的酰胺化反应合成。首先,利用氯化反应将苯环上的氢原子转化为氯原子,然后通过芳香族重氮化反应引入氨基,最后...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://cnstatic.chemtradehub.com/structs/908/90843-31-5-eea4.webp)


![N-[(Benzyloxy)carbonyl]serine structure N-[(Benzyloxy)carbonyl]serine structure](https://cnstatic.chemtradehub.com/structs/276/2768-56-1-77f7.webp)