Molecular Simulation

Role of Mg²⁺ ions in protein kinase phosphorylation: insights from molecular dynamics simulations of ATP-kinase complexes
pp. 1143-1150(8)
Authors: Yu, Lu; Xu, Lizhe; Xu, Min; Wan, Bo; Yu, Long; Huang, Qiang

Conformational flexibility and binding energy profile of c-Abl tyrosine kinase complexed with Imatinib: an insight from MD study
pp. 1151-1163(13)
Authors: Dubey, Kshatresh D.; Ojha, Rajendra P.

Homology modelling and molecular dynamics simulations of wild type and mutated flavodoxins from Desulfovibrio vulgaris (Miyazaki F): insight into FMN-apoprotein interactions
pp. 1164-1178(15)
Authors: Lugsanangarm, Kiattisak; Pianwanit, Somsak; Kokpol, Sirirat; Tanaka, Fumio

Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay-Berne particles with molecular dynamics simulation
pp. 1179-1185(7)
Authors: Yildirim, Ahmet; Eroglu, Erol; Yilmaz, Suleyman

Homology modelling, virtual screening and molecular dynamics of the MARK3 KA1 domain for cancer drug design
pp. 1186-1206(21)
Authors: Semighini, Evandro P.; Taft, Carlton A.; Silva, Carlos H.T.P.

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation
pp. 1207-1220(14)
Authors: Azarakhshi, Fatemeh; Nori-Shargh, Davood; Attar, Hosein; Masnabadi, Nasrin; Yahyaei, Hooriye; Mousavi, Seiedeh Negar; Boggs, James E.