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:
Lomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, RussiaLomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, Russia
Rudyak, Vladimir Yu.
Efimova, Elizaveta A.
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Lomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, RussiaLomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, Russia
Efimova, Elizaveta A.
Guseva, Daria V.
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Lomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, RussiaLomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, Russia
Guseva, Daria V.
Chertovich, Alexander V.
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Lomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, RussiaLomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1-2, Moscow 119991, Russia
机构:
Inst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Joint IRB BSC Program Computat Biol, Barcelona 08028, SpainInst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Sfriso, Pedro
Hospital, Adam
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Inst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Joint IRB BSC Program Computat Biol, Barcelona 08028, Spain
Univ Barcelona, Natl Inst Bioinformat, E-08028 Barcelona, SpainInst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Hospital, Adam
Emperador, Agusti
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Inst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Joint IRB BSC Program Computat Biol, Barcelona 08028, SpainInst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Emperador, Agusti
Orozco, Modesto
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机构:
Inst Res Biomed IRB Barcelona, Barcelona 08028, Spain
Joint IRB BSC Program Computat Biol, Barcelona 08028, Spain
Univ Barcelona, Natl Inst Bioinformat, E-08028 Barcelona, Spain
Univ Barcelona, Dept Biochem & Mol Biol, E-08028 Barcelona, SpainInst Res Biomed IRB Barcelona, Barcelona 08028, Spain
机构:
Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R ChinaDalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China
Gu, Junfeng
Bai, Fang
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机构:
Dalian Univ Technol, Fac Chem Environm & Biol Sci & Technol, Dalian 116023, Peoples R ChinaDalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China
Bai, Fang
Li, Honglin
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机构:
E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R ChinaDalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China
Li, Honglin
Wang, Xicheng
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机构:
Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R ChinaDalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116023, Peoples R China
Wang, Xicheng
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,
2012,
13
(11):
: 14451
-
14469