Recently, we saw a dramatic increase in the number of researches that rely on coarse-grained (CG) simulations for large biomolecules. Here, first, we briefly describe recently developed and used CG models for proteins and nucleic acids. Balance between structure-based and physico-chemical terms is a key issue. We also discuss the multiscale algorithms used to derive CG parameters. Next, we comment on the dynamics used in CG simulations with an emphasis on the importance of hydrodynamic interactions. We then discuss the pros and cons of CG simulations. Finally, we overview recent exciting applications of CG simulations. Publicly available tools and software for CG simulations are also summarized.
机构:
Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USACarnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA
Diggins, Patrick
Liu, Changjiang
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Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA
Univ Michigan, Dept Biophys, Ann Arbor, MI 48109 USACarnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA
Liu, Changjiang
Deserno, Markus
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Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USACarnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA
Deserno, Markus
Potestio, Raffaello
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Univ Trento, Dept Phys, Via Sommar 14, I-38123 Trento, Italy
Trento Inst Fundamental Phys & Applicat, INFN TIFPA, I-38123 Trento, ItalyCarnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA
机构:
E China Normal Univ, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China
E China Normal Univ, State Key Lab Precis Spect, Shanghai 200062, Peoples R China
E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R ChinaE China Normal Univ, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China
Li, Min
Zhang, John Zenghui
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E China Normal Univ, State Key Lab Precis Spect, Shanghai 200062, Peoples R China
E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China
NYU Shanghai, NYU ECNU Ctr Computat Chem, Shanghai 200062, Peoples R ChinaE China Normal Univ, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China
Zhang, John Zenghui
Xia, Fei
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E China Normal Univ, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China
NYU Shanghai, NYU ECNU Ctr Computat Chem, Shanghai 200062, Peoples R ChinaE China Normal Univ, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China
机构:
Univ Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Sieradzan, Adam K.
Sans-Duno, Jordi
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Univ Lleida, Dept Chem, Lleida, SpainUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Sans-Duno, Jordi
Lubecka, Emilia A.
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Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Fac Elect Telecommun & Informat, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Lubecka, Emilia A.
Czaplewski, Cezary
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Univ Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Czaplewski, Cezary
Lipska, Agnieszka G.
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Univ Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Lipska, Agnieszka G.
Ocetkiewicz, Krzysztof M.
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Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Ocetkiewicz, Krzysztof M.
Proficz, Jerzy
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Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Proficz, Jerzy
Czarnul, Pawel
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Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Fac Elect Telecommun & Informat, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Czarnul, Pawel
Krawczyk, Henryk
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Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, Poland
Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Fac Elect Telecommun & Informat, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Krawczyk, Henryk
Liwo, Adam
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机构:
Univ Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Gdansk Univ Technol, Fahrenheit Union Univ Gdansk, Ctr Informat Tricity Acad Supercomp & Network CI, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
Liwo, Adam
Leszczyfiski, Henryk
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Univ Gdansk, Fahrenheit Union Univ Gdansk, Fac Math Phys & Informat, Gdansk, PolandUniv Gdansk, Fahrenheit Union Univ Gdansk, Fac Chem, Gdansk, Poland
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Stockholm Univ, Dept Organ Chem, Arrhenius Lab, S-10691 Stockholm, SwedenUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Kamerlin, Shina C. L.
Vicatos, Spyridon
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Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Vicatos, Spyridon
Dryga, Anatoly
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Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Dryga, Anatoly
Warshel, Arieh
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Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA