Molecular Simulation

Investigation of TiO₂ anatase (1 0 1), (1 0 0) and (1 1 0) facets as immobilizer for a potential anticancer RNA aptamer: a classical molecular dynamics simulation
pp. 849-858(10)
Authors: Habibzadeh Mashatooki, Mohaddeseh; Rastkar Ebrahimzadeh, Alireza; Jahanbin Sardroodi, Jaber; Abbasi, Amirali

Molecular dynamics simulations of the interaction of phospholipid bilayers with polycaprolactone
pp. 859-867(9)
Authors: Drenscko, Mihaela; Loverde, Sharon M.

Interrelationship between water film thicknesses and contact angles and a model for CO₂ adhesion
pp. 868-875(8)
Authors: Hu, Wenfeng; Chen, Cong; Li, Weizhong; Song, Yongchen

Structure and dynamics of atactic Na⁺-poly(acrylic) acid (PAA) polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes
pp. 876-895(20)
Authors: Gupta, Abhishek K.; Natarajan, Upendra

Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule
pp. 896-903(8)
Authors: Shin, Eunhye; Joo, Se Hun; Yeom, Min Sun; Kwak, Sang Kyu

Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes
pp. 904-911(8)
Authors: Ernst, Natalia; Fackeldey, Konstantin; Volkamer, Andrea; Opatz, Oliver; Weber, Marcus

Strong convergence of integrators for nonequilibrium Langevin dynamics
pp. 912-920(9)
Authors: Dobson, Matthew; Geraldo, Abdel Kader

Atomistic modelling of interface structure and deformation mechanisms in the Al/GaN multilayer under compression
pp. 921-926(6)
Authors: Chen, Jingjing; Zhang, Huimin; Xiang, Henggao

Investigation on the synergy mechanism of mixed inhibitors – Mannich base and Na₂WO₄ on Fe surface by molecules dynamic simulation
pp. 927-934(8)
Authors: Hu, Jun; Wang, Zhen; Wang, Tiantian; Xu, Peiyin; Li, Neng