Intermolecular interactions between nanolayers of calcium-silicatae-hydrates using free energy perturbation method

被引：0
|
作者：
Masoumi, Saeed [2 ]
Morshedifar, Ali [1 ]
Qomi, Mohammad Javad Abdolhosseini [1 ]
机构：
[1] UC Irvine, Irvine, CA USA
[2] UNSW Australia, Civil Engn, Sydney, NSW, Australia
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 253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：
323
引用
收藏
页数：1
相关论文
共 48 条
  • [41] Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR
    Xiao-Hui Zhao
    Xiao-Lei Wang
    Yu Li
    Chemistry Central Journal, 12
  • [42] Relationship between the binding free energy and PCBs' migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR
    Zhao, Xiao-Hui
    Wang, Xiao-Lei
    Li, Yu
    CHEMISTRY CENTRAL JOURNAL, 2018, 12
  • [43] Calcium ion binding to calmodulin: binding free energy calculation using the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method by incorporating implicit polarization
    Basit, Abdul
    Mishra, Rakesh Kumar
    Bandyopadhyay, Pradipta
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2021, 39 (18): : 7213 - 7222
  • [44] A novel binding site between the voltage-dependent calcium channel CaV1.2 subunit and CaVβ2 subunit discovered using a new analysis method for protein–protein interactions
    Agnieszka M. Murakami
    Katsuhiro Nagatomo
    Ichro Miyoshi
    Shirou Itagaki
    Yasutaka Niwa
    Manabu Murakami
    Scientific Reports, 13 (1)
  • [45] Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations
    Jinhong Ren
    Tasneem M. Vaid
    Hyun Lee
    Isabel Ojeda
    Michael E. Johnson
    Journal of Computer-Aided Molecular Design, 2023, 37 : 53 - 65
  • [46] Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations
    Ren, Jinhong
    Vaid, Tasneem M.
    Lee, Hyun
    Ojeda, Isabel
    Johnson, Michael E.
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2022, 37 (1) : 53 - 65
  • [47] A novel binding site between the voltage-dependent calcium channel CaV1.2 subunit and CaVβ2 subunit discovered using a new analysis method for protein-protein interactions
    Murakami, Agnieszka M.
    Nagatomo, Katsuhiro
    Miyoshi, Ichro
    Itagaki, Shirou
    Niwa, Yasutaka
    Murakami, Manabu
    SCIENTIFIC REPORTS, 2023, 13 (01):
  • [48] Calculation of salt-dependent free energy of binding of β-lactoglobulin homodimer formation and mechanism of dimer formation using molecular dynamics simulation and three-dimensional reference interaction site model (3D-RISM): diffuse salt ions and non-polar interactions between the monomers favor the dimer formation
    Srivastava, Rakesh
    Chattopadhyaya, Mausumi
    Bandyopadhyay, Pradipta
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (04) : 2142 - 2156
12345