Explaining the inhibition of cyclin-dependent kinase 5 by peptides derived from p25 with molecular dynamics simulations and MM-PBSA Vincent B. C. TanBing ZhangTong Earn Tay Original Paper 23 May 2009 Pages: 1 - 8
Bonding and electronic structures in W@Au12AE complexes (AE= NO+, CO, BF, CN–, or BO–): analogies among ligands isoelectronic to carbon monoxide Yi FuJia LiShu-Guang Wang Original Paper 23 May 2009 Pages: 9 - 16
Insights derived from molecular dynamics simulation into the molecular motions of serine protease proteinase K Shu-Qun LiuZhao-Hui MengKe-Qin Zhang Original Paper 23 May 2009 Pages: 17 - 28
AM1* parameters for cobalt and nickel Hakan KayiTimothy Clark Original Paper 26 May 2009 Pages: 29 - 47
Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking Tong LiMatheus FroeyenPiet Herdewijn Original Paper 26 May 2009 Pages: 49 - 59
Kinetoplastid RNA editing ligases 1 and 2 exhibit different electrostatic properties Alireza ShanehReza Salavati Original Paper 27 May 2009 Pages: 61 - 76
Probing ligand binding modes of Mycobacterium tuberculosis MurC ligase by molecular modeling, dynamics simulation and docking C. M. AnuradhaChaitanya MulakayalaChitta Suresh Kumar Original Paper 30 May 2009 Pages: 77 - 85
Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation Sachidanandam AzhagiriGovindaswamy Ranganathan RamkumaarShanmugam Srinivasan Original Paper 06 June 2009 Pages: 87 - 94
Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization Isis Rodríguez-SanchezErasto Armando Zaragoza-ContrerasDaniel Glossman-Mitnik Original Paper 09 June 2009 Pages: 95 - 105
Hemolytic mechanism of dioscin proposed by molecular dynamics simulations Fu LinRenxiao Wang Original Paper 10 June 2009 Pages: 107 - 118
A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers Boaz G. OliveiraMaria C. A. LimaMarcelo Z. Hernandes Original Paper 12 June 2009 Pages: 119 - 127
Design and synthesis of thiourea based receptor containing naphthalene as oxalate selective sensor Nongnit MorakotWandee RakraiBanchob Wanno Original Paper 13 June 2009 Pages: 129 - 136
Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives Kunal RoySomnath Paul Original Paper 19 June 2009 Pages: 137 - 153
Generation of a 3D model for human GABA transporter hGAT-1 using molecular modeling and investigation of the binding of GABA Thomas WeinKlaus T. Wanner Short Comments 09 June 2009 Pages: 155 - 161