Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales

被引:0
|
作者
Czaplewski, Cezary R. [1 ,2 ]
Czarnul, Pawel [3 ]
Krawczyk, Henryk [2 ,3 ]
Lipska, Agnieszka G. [2 ]
Lubecka, Emilia A. [3 ]
Ocetkiewicz, Krzysztof M. [2 ]
Proficz, Jerzy [2 ]
Sieradzan, Adam K. [1 ,2 ]
Slusarz, Rafal [1 ]
Liwo, Jozef A. [1 ,2 ]
机构
[1] Univ Gdansk, Fac Chem, Gdansk, Poland
[2] Gdansk Univ Technol, Ctr Informat Tri City Acad Supercomp & Networt CI, Gdansk, Poland
[3] Gdansk Univ Technol, Fac Elect Telecommun & Informat, Gdansk, Poland
关键词
D O I
暂无
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
2355-Pos
引用
收藏
页码:422A / 422A
页数:1
相关论文
共 8 条
  • [1] UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
    Czaplewski, Cezary
    Karczynska, Agnieszka
    Sieradzan, Adam K.
    Liwo, Adam
    NUCLEIC ACIDS RESEARCH, 2018, 46 (W1) : W304 - W309
  • [2] UNRES-GPU for physics-based coarse-grained simulations of protein systems at biological time- and size-scales
    Ocetkiewicz, Krzysztof M.
    Czaplewski, Cezary
    Krawczyk, Henryk
    Lipska, Agnieszka G.
    Liwo, Adam
    Proficz, Jerzy
    Sieradzan, Adam K.
    Czarnul, Pawel
    BIOINFORMATICS, 2023, 39 (06)
  • [3] Extension of the Unres Package for Physics-Based Coarse-Grained Simulations of Proteins and Protein Complexes to Very Large Systems
    Sieradzan, Adam K.
    Czaplewski, Cezary R.
    Lubecka, Emilia A.
    Lipska, Agnieszka G.
    Karczynska, Agnieszka S.
    Gieldon, Artur P.
    Slusarz, Rafal
    Makowski, Mariusz
    Krupa, Pawel
    Kogut, Mateusz
    Antoniak, Anna
    Wesolowski, Patryk A.
    Augustynowicz, Antoni
    Leszczynski, Henryk
    Liwo, Jozef A.
    BIOPHYSICAL JOURNAL, 2021, 120 (03) : 83A - 84A
  • [4] Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
    Ocetkiewicz, Krzysztof M.
    Czaplewski, Cezary
    Krawczyk, Henryk
    Lipska, Agnieszka G.
    Liwo, Adam
    Proficz, Jerzy
    Sieradzan, Adam K.
    Czarnul, Pawel
    COMPUTER PHYSICS COMMUNICATIONS, 2024, 298
  • [5] Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
    Liwo, Adam
    Oldziej, Stanislaw
    Czaplewski, Cezary
    Kleinerman, Dana S.
    Blood, Philip
    Scheraga, Harold A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (03) : 890 - 909
  • [6] PHYS 22-Folding dynamics with a physics-based coarse-grained united-residue (UNRES) force field
    Liwo, Adam
    Oldziej, Stanislaw
    Czaplewski, Cezary
    Murarka, Rajesh K.
    Rojas, Ana
    Maisuradze, Gia
    Scheraga, Harold A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [7] PHYS 179-Dynamics of protein folding by massively parallel simulations with a physics-based coarse-grained force field
    Liwo, Adam
    Oldziej, Stanislaw
    Czaplewski, Czarek
    Maisuradze, Gia
    Scheraga, Harold A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
  • [8] COMP 8-Multiplexed replica exchange molecular dynamics simulations of protein folding with a physics-based coarse-grained force field
    Czaplewski, Czarek
    Kalinowski, Sebastian
    Liwo, Adam
    Oldziej, Stanislaw
    Scheraga, Harold A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235