Polarizable force field for RNA based on the classical Drude oscillator

被引：0
|
作者：
Lemkul, Justin [2 ]
Mackerell, Alexander [1 ]
机构：
[1] Univ Maryland, Pharm, Baltimore, MD 21201 USA
[2] Univ Maryland, Pharmaceut Sci, Silver Spring, MD USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2016年 / 251卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
64
引用
收藏
页数：1
相关论文
共 50 条
  • [31] COMP 382-Classical CHARMM Drude oscillator polarizable force field for nucleic acid bases
    Anisimov, Victor M.
    Lopes, Pedro E. M.
    MacKerell, Alexander D., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [32] Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field
    Lin, Fang-Yu
    Huang, Jing
    Pandey, Poonam
    Rupakheti, Chetan
    Li, Jing
    Roux, Benoit
    MacKerell, Alexander D. Jr Jr
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (05) : 3221 - 3239
  • [33] Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA
    Lemkul, Justin A.
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (05) : 2072 - 2085
  • [34] Drude Model Based Polarizable Force Field for Lipids
    Chowdhary, Janamejaya
    Li, Hui
    Harder, Ed
    Lopes, Pedro
    MacKerell, Alex
    Roux, Benoit
    BIOPHYSICAL JOURNAL, 2013, 104 (02) : 31A - 31A
  • [35] Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field
    Chatterjee, Payal
    Sengul, Mert Y.
    Kumar, Anmol
    MacKerell, Alexander D.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (04) : 2388 - 2407
  • [36] A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids
    Chowdhary, Janamejaya
    Harder, Edward
    Lopes, Pedro E. M.
    Huang, Lei
    MacKerell, Alexander D., Jr.
    Roux, Benoit
    JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (31): : 9142 - 9160
  • [37] Polarizable empirical force field for the primary and secondary alcohol series based on the classical drude model
    Anisimov, Victor M.
    Vorobyov, Igor V.
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (06) : 1927 - 1946
  • [38] Six-site polarizable model of water based on the classical Drude oscillator
    Yu, Wenbo
    Lopes, Pedro E. M.
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (03):
  • [39] Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model
    Lemkul, Justin A.
    MacKerell, Alexander D., Jr.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (44): : 11436 - 11448
  • [40] Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
    Boulanger, Eliot
    Thiel, Walter
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (04) : 1795 - 1809
12345