Backmapping Coarse-grained Molecules to Atomistic Resolution via Chemistry-informed Machine Learning

被引：0
|
作者：
Pfaendner, Christian [1 ,2 ]
Korn, Viktoria [1 ]
Unger, Benjamin [1 ,2 ]
Pluhackova, Kristyna [1 ,2 ]
机构：
[1] Univ Stuttgart, Stuttgart Ctr Simulat Sci, Stuttgart, Germany
[2] Univ Stuttgart, Artificial Intelligence Software Acad, Stuttgart, Germany
来源：
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS | 2023年 / 52卷 / SUPPL 1期
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：
P-732
引用
收藏
页码：S200 / S200
页数：1
相关论文
共 50 条
  • [21] Determination of Protein Coarse-Grained Potentials by Machine Learning Approaches
    Vazquez, Eric
    Thomas, Rachel
    Zamora-Resendiz, Rafael
    Tang, Yu-Hang
    Watanabe, Masakatsu
    Crivelli, Silvia
    BIOPHYSICAL JOURNAL, 2020, 118 (03) : 180A - 180A
  • [22] Coarse-grained Reconfigurable Hardware Accelerator of Machine Learning Classifiers
    Vranjkovic, Vuk
    Struharik, Rastislav
    PROCEEDINGS OF THE 23RD INTERNATIONAL CONFERENCE ON SYSTEMS, SIGNALS AND IMAGE PROCESSING, (IWSSIP 2016), 2016, : 193 - 196
  • [23] Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
    Wang, Jiang
    Olsson, Simon
    Wehmeyer, Christoph
    Perez, Adria
    Charron, Nicholas E.
    de Fabritiis, Gianni
    Noe, Frank
    Clementi, Cecilia
    ACS CENTRAL SCIENCE, 2019, 5 (05) : 755 - 767
  • [24] Machine learning of coarse-grained molecular dynamics force fields
    Noe, Frank
    Clementi, Cecilia
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [25] Conservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations
    Heyden, Andreas
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [26] Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic / Coarse-Grained Multiscale Simulations
    Heyden, Andreas
    BIOPHYSICAL JOURNAL, 2010, 98 (03) : 390A - 390A
  • [27] Conservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations
    Heyden, Andreas
    Truhlar, Donald G.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (02) : 217 - 221
  • [28] Coarse-Grained Modeling of the SARS-CoV-2 Spike Glycoprotein by Physics-Informed Machine Learning
    Liang, David
    Zhang, Ziji
    Rafailovich, Miriam
    Simon, Marcia
    Deng, Yuefan
    Zhang, Peng
    COMPUTATION, 2023, 11 (02)
  • [29] Electronic structure at coarse-grained resolutions from supervised machine learning
    Jackson, Nicholas E.
    Bowen, Alec S.
    Antony, Lucas W.
    Webb, Michael A.
    Vishwanath, Venkatram
    de Pablo, Juan J.
    SCIENCE ADVANCES, 2019, 5 (03):
  • [30] ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling
    Bennett, W. F. Drew
    Bernardi, Austen
    Ozturk, Tugba Nur
    Ingolfsson, Helgi I.
    Fox, Stephen J.
    Sun, Delin
    Maupin, C. Mark
    MOLECULES, 2024, 29 (15):
12345