Binding reaction investigation of designed miniproteins using metadynamics and massively parallel ab-initio simulation

被引:0
|
作者
Novack, Dylan [1 ]
Garavito, Paula [2 ]
Teets, Frank D. [2 ]
Bahl, Christopher D. [2 ]
Voelz, Vincent [1 ]
机构
[1] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA
[2] Inst Prot Innovat, Boston, MA USA
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
227-Pos
引用
收藏
页码:48 / 48
页数:1
相关论文
共 50 条
  • [41] QUANTUM-CHEMICAL AB-INITIO INVESTIGATION OF THE 2-STEP CHARGE-TRANSFER PROCESS OF HYDROGEN REACTION - APPROACH OF REACTION PATHWAYS VIA A HYDROGEN INTERMEDIATE ON CU(100)
    KUZNETSOV, AM
    LORENZ, W
    CHEMICAL PHYSICS, 1994, 185 (03) : 333 - 341
  • [42] ENERGETICS OF ZN2+ BINDING TO A SERIES OF BIOLOGICALLY RELEVANT LIGANDS - A MOLECULAR MECHANICS INVESTIGATION GROUNDED ON AB-INITIO SELF-CONSISTENT-FIELD SUPERMOLECULAR COMPUTATIONS
    GRESH, N
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (07) : 856 - 882
  • [43] Verification of ab-initio mixing enthalpy using thermodynamic simulation of phase equilibrium and the temperature dependences of the heat capacity of the bcc Fe-Cr alloys
    Udovsky, A. L.
    Vasilyev, D. A.
    10TH INTERNATIONAL SCHOOL-CONFERENCE ON MATERIALS FOR EXTREME ENVIRONMENT: DEVELOPMENT, PRODUCTION AND APPLICATION (MEEDPA10), 2016, 130
  • [44] Ab-initio investigation of optoelectronic properties for elpasolite Cs2NaVCl6 using GGA+U approach: Band gap engineering
    Bouadjemi, B.
    Houari, M.
    Benatmane, S.
    Matougui, M.
    Haid, S.
    Bentata, S.
    Bouhafs, B.
    COMPUTATIONAL CONDENSED MATTER, 2021, 26
  • [45] Ab-initio investigation of the structural stability, electronic and optical properties of the LiBO2 compound by using the G0W0+BSE approach
    Zebarjad, Sara
    Amiri, Peiman
    Aliakbari, Amir
    Salehi, Hamdollah
    COMPUTATIONAL CONDENSED MATTER, 2023, 34
  • [46] Systematic theoretical investigation of a positron binding to amino acid molecules using the ab initio multi-component molecular orbital approach
    K. Koyanagi
    Y. Kita
    M. Tachikawa
    The European Physical Journal D, 2012, 66
  • [47] Systematic theoretical investigation of a positron binding to amino acid molecules using the ab initio multi-component molecular orbital approach
    Koyanagi, K.
    Kita, Y.
    Tachikawa, M.
    EUROPEAN PHYSICAL JOURNAL D, 2012, 66 (05):
  • [48] Investigation on structure and dynamic property of liquid Pd-Cu-Ni-P alloys using ab initio molecular dynamics simulation
    QIN JingYu
    GU TingKun
    PAN ShaoPeng
    BIAN XiuFang
    ZHANG Tao
    Science China(Technological Sciences), 2013, 56 (02) : 376 - 386
  • [49] Investigation on structure and dynamic property of liquid Pd-Cu-Ni-P alloys using ab initio molecular dynamics simulation
    Qin JingYu
    Gu TingKun
    Pan ShaoPeng
    Bian XiuFang
    Zhang Tao
    SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 2013, 56 (02) : 376 - 386
  • [50] Investigation on structure and dynamic property of liquid Pd-Cu-Ni-P alloys using ab initio molecular dynamics simulation
    QIN JingYu
    GU TingKun
    PAN ShaoPeng
    BIAN XiuFang
    ZHANG Tao
    Science China(Technological Sciences) , 2013, (02) : 376 - 386