COMP 384-Replica exchange QM/MM simulations of peptides in solution

被引:0
|
作者
Walker, Ross C. [1 ]
Roitberg, Adrian E. [2 ]
Seabra, Gustavo de M. [2 ]
机构
[1] Univ Calif San Diego, San Diego Supercomp Ctr, La Jolla, CA 92093 USA
[2] Univ Florida, Dept Chem, Quantum Theory Project, Gainesville, FL 32611 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
384-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations
    Inada, Y
    Loeffler, HH
    Rode, BM
    CHEMICAL PHYSICS LETTERS, 2002, 358 (5-6) : 449 - 458
  • [22] COMP 29-Born-Oppenheimer molecular dynamics simulations of enzyme catalysis with ab initio QM/MM methods
    Zhang, Yingkai
    Wang, Shenglong
    Hu, Po
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
  • [23] Ultraviolet Spectroscopy of Protein Backbone Transitions in Aqueous Solution: Combined QM and MM Simulations
    Jiang, Jun
    Abramavicius, Darius
    Bulheller, Benjamin M.
    Hirst, Jonathan D.
    Mukamel, Shaul
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (24): : 8270 - 8277
  • [24] Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations
    Nakano, Miki
    Ebina, Kuniyoshi
    Tanaka, Shigenori
    JOURNAL OF MOLECULAR MODELING, 2013, 19 (04) : 1627 - 1639
  • [25] Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations
    Miki Nakano
    Kuniyoshi Ebina
    Shigenori Tanaka
    Journal of Molecular Modeling, 2013, 19 : 1627 - 1639
  • [26] COMP 34-Simple continuous and discrete models for simulating replica exchange simulations of protein folding and binding
    Levy, Ronald M.
    Andrec, Michael
    Gallicchio, Emilio
    Zheng, Weihua
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
  • [27] COMP 32-Comparison between regular and replica exchange molecular dynamics simulations and their applications in protein folding
    Zhang, Wei
    Le, Hongxing
    Wu, Chun
    Wang, Zhixiang
    Duan, Yong
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
  • [28] Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test
    Mitsutake, A
    Sugita, Y
    Okamoto, Y
    JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (14): : 6664 - 6675
  • [29] Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange
    Duster, A.
    Garza, C.
    Lin, H.
    COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A, 2016, 577 : 341 - 357
  • [30] Hydration structure and water exchange reaction of Nickel(II) ion: Classical and QM/MM Simulations
    Inada, Y
    Mohammed, AM
    Loeffler, HH
    Rode, BM
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (29): : 6783 - 6791