COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS
文献情報
Johannes Schwöbel, Uwe Huniar, Larissa Koch, Selman Terzi
During the past 20 years, the efficient combination of quantum chemical calculations with statistical thermodynamics by the COSMO-RS method has become an important alternative to force-field based simulations for the accurate prediction of free energies of molecules in liquid systems. While it was originally restricted to homogeneous liquids, it later has been extended to the prediction of the free energy of molecules in inhomogeneous systems such as micelles, biomembranes, or liquid interfaces, but these calculations were based on external input about the structure of the inhomogeneous system. Here we report the rigorous extension of COSMO-RS to a self-consistent prediction of the structure and the free energies of molecules in self-organizing inhomogeneous systems. This extends the application range to many new areas, such as the prediction of micellar structures and critical micelle concentrations, finite loading effects in micelles and biomembranes, the free energies and structure of liquid interfaces, microemulsions, and many more related topics, which often are of great practical importance.
関連文献
Ns strategies: a highly versatile synthetic method for amines
Toshiyuki Kan, Tohru Fukuyama
DOI: 10.1039/B311203A
Significant and differential acceleration of dephosphorylation of the insecticides, paraoxon and parathion, caused by alkali metal ethoxides
Ik-Hwan Um, Sang-Eun Jeon, Mi-Hwa Baek, Hye-Ran Park
DOI: 10.1039/B310055C
The kinetics of propene and hexenepolymerisation with [(SBI)ZrR]+X−: evidence for monomer-dependent early or late transition states
Fuquan Song, Roderick D. Cannon, Manfred Bochmann
DOI: 10.1039/B314845A
VIII(OH){O2C–C6H4–CO2}.(HO2C–C6H4–CO2H)x(DMF)y(H2O)z (or MIL-68), a new vanadocarboxylate with a large pore hybrid topology : reticular synthesis with infinite inorganic building blocks?
K. Barthelet, J. Marrot, G. Férey, D. Riou
DOI: 10.1039/B312589K
Probing lipase/esterase libraries for lipid A hydrolases—discovery of biocatalysts for the detoxification of bacterially-expressed recombinant protein
Jung-Mo Ahn, Paul Wentworth, Jr., Kim D. Janda
DOI: 10.1039/B312662E
Inherent helicity in an extended tris-bipyridyl molecular cage
David F. Perkins, Leonard F. Lindoy, George V. Meehan, Peter Turner
DOI: 10.1039/B312716H
Exploration of the pentacyano-cyclo-pentadienide ion, C5(CN)5−, as a weakly coordinating anion and potential superacid conjugate base. Silylation and protonation
Christopher Richardson, Christopher A. Reed
DOI: 10.1039/B316122F
Nucleic acid binding properties of thyminyl and adeninyl pyrrolidine-amideoligonucleotide mimics (POM)
T. H. Samuel Tan, David T. Hickman, Jordi Morral, Ian G. Beadham, Jason Micklefield
DOI: 10.1039/B315768G
Novel imprinted soluble microgels with hydrolytic catalytic activity
Stacey C. Maddock, Pamela Pasetto, Marina Resmini
DOI: 10.1039/B312631E
Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling
Jun Terao, Andrew Tang, Jasper J. Michels, Alexander Krivokapic, Harry L. Anderson
DOI: 10.1039/B311762F
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
掲載誌
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.










![9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure 9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure](https://static.chemtradehub.com/structs/131/1314378-14-7-4316.webp)



![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)