A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles
文献情報
Maryam S. Sadeghi, Mohammad Reza Moghbeli, William A. Goddard, III
In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions. The structural properties (density, radius of gyration (Rg), and end-to-end distance (h)) match both experiment and all atom (AA) simulations. We illustrate the application of this CGq FF by following the formation of a spherical micelle from 250 chains of PEG23-b-PCL9 diblock copolymer, each block with molecular weight of 1000 Daltons (10 500 beads, corresponding to 123 250 atoms), in a water box with 119 139 water beads (426 553 water molecules).
おすすめジャーナル

Journal of the Indian Institute of Science

Bioorganic & Medicinal Chemistry

Medicinal Chemistry Research

Atomization and Sprays

Colloid Journal

Topics in Catalysis

Journal of Chemical Sciences

Journal of Asian Natural Products Research

Critical Reviews in Solid State and Materials Sciences

Acta Metallurgica Sinica-English Letters
関連文献
ZnO@Co hybrid nanotube arrays growth from electrochemical deposition: structural, optical, photocatalytic and magnetic properties
Li-Yuan Fan, Shu-Hong Yu
DOI: 10.1039/B823379A
Dipole effects on molecular and electronic structures in a novel conjugate of oligo(phenyleneethynylene) and helical peptide
Hidenori Nakayama, Tomoyuki Morita, Shunsaku Kimura
DOI: 10.1039/B817685J
Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn3IIIMnII] of the oxygen evolving center in photosystem II
Heike Fliegl, Karin Fink, Christopher E. Anson
DOI: 10.1039/B819444K
Wettability conversion of colloidal TiO2nanocrystal thin films with UV-switchable hydrophilicity
DOI: 10.1039/B823331D
Surface-enhanced IR–visible sum frequency generation vibrational spectroscopy
Qifeng Li, Chiung Wen Kuo, Zheng Yang, Peilin Chen, Keng C. Chou
DOI: 10.1039/B821045D
Adsorption of xenon on a protein arising from the translational motion of solvent molecules
Ryo Akiyama, Yasuhito Karino, Hokuto Obama, Ayako Yoshifuku
DOI: 10.1039/B921314G
Mesoporous sandwiches: towards mesoporous multilayer films of crystalline metal oxides
Rainer Ostermann, Sébastien Sallard, Bernd M. Smarsly
DOI: 10.1039/B820651C
Elucidation of the role of hexamine and other precursors in the formation of magnetitenanorods and their stoichiometry
Hema Singh, Shrikant Bhagwat, Samuel Jouen, Benoît Lefez, Anjali A. Athawale, Beatrice Hannoyer, Satishchandra Ogale
DOI: 10.1039/B917407A
Proton transfer in adsorbed water dimers
Xiao Liang Hu, Jiří Klimeš, Angelos Michaelides
DOI: 10.1039/B924422K
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Patrick Bultinck, David L. Cooper, Dimitri Van Neck
DOI: 10.1039/B821734C
こちらもおすすめ
噻奈普汀乙酯の物理化学的性質は何ですか?
CAS番号66981-77-9の噻奈普汀乙酯は、結晶性白色粉末であり、分子量は476.9 g/molです。この化合物は水に溶けにくく、一般的には有機溶媒で溶解し...
アミピシリン不純物Fとは何ですか?
アミピシリン不純物Fは、CAS番号124774-48-7の化合物です。これは、抗生物質アミピシリンの生産過程で生成される不純物の一つであり、(4S)-2-({[...
イリジウム(I)ヘキサフルオロフォスファートの代替品はありますか?
イリジウム(I)ヘキサフルオロフォスファートの代替品として、他の有機金属化合物や非有機金属化合物が使用されることがあります。具体的には、ダイゾニウム塩や他の金属...
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物はどのように処理すべきですか?
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物は、安全な方法で処理する必要があります。まず、廃棄物を適切な容器に収集し、避けて保管します。次に、専門の廃棄処理業者...
2-甲基辛-1-醇を取り扱う際の実験室安全事項は何ですか?
取り扱う際は、密閉のゴーグルと手袋を着用することが推奨されます。ドラフトチャンバーを使用し、漏洩時には速やかに取り扱いを中止し、適切な排気設備を使用してください...
3α-アセトキノイドコレステロールエステルはどのように保存すればよいですか?
3α-アセトキノイドコレステロールエステルは、常温から低温(0-5℃)の暗所で保存し、密閉容器に入れることで安定性を保つことが推奨されます。また、湿気や酸素から...
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸の主な用途は何ですか?
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸は、化学合成の触媒としての使用や、医薬品の合成材料としての役割があります。また、特定の合成路線で使用...
(2S,3R)-2-氨基-3-甲基丁二酸はどのように合成されますか?
(2S,3R)-2-氨基-3-甲基丁二酸は、2-ヒドロキシ-3-メチル丁酸とアミノ化反応を行うことで合成されます。触媒としてジクロロメタンが使用され、選択性と収...
1-Benzyl-2-phenyl-1H-imidazoleはどのように保存すればよいですか?
この化合物は常温で避けてください。直射日光を避け、密閉容器で保存し、湿気を防水の容器に入れて保管してください。
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.




