Molecular and structural insight into plasmodium falciparum RIO2 kinase Devendra K. ChouhanAshoke SharonChandralata Bal Original Paper 05 September 2012 Pages: 485 - 496
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations Napat SongtaweeM. Paul GleesonKiattawee Choowongkomon Original Paper 07 September 2012 Pages: 497 - 509
A B3LYP and MP2(full) theoretical investigation into the strength of the C–NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives Bao-Hui LiWen-jing ShiYong Wang Original Paper 07 September 2012 Pages: 511 - 519
Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations Wanwimon MokmakSurasak ChunsrivirotSissades Tongsima Original Paper 07 September 2012 Pages: 521 - 528
Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes Tsung-Yi LinAjay ChaudhariShyi-Long Lee Original Paper 07 September 2012 Pages: 529 - 538
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain Antje WolfKarl N. Kirschner Original Paper Open access 08 September 2012 Pages: 539 - 549
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials Peijun XuHujun ShenGuohui Li Original Paper 09 September 2012 Pages: 551 - 558
Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study Salem Abood HameedSaaban K. AlroubyRifaat Hilal Original Paper 09 September 2012 Pages: 559 - 569
Looking for high energy density compounds among polynitraminecubanes Wei-Jie ChiLu-Lin LiHai-Shun Wu Original Paper 09 September 2012 Pages: 571 - 580
Insight on the interaction of polychlorobiphenyl with nucleic acid–base Soraya AbtoucheThibaut VeryXavier Assfeld Original Paper 13 September 2012 Pages: 581 - 588
Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study Zahrabatoul Mosapour KotenaReza Behjatmanesh-ArdakaniVijayan Manickam Achari Original Paper 13 September 2012 Pages: 589 - 599
Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation Min CenJian Fen FanHe Ming Xiao Original Paper 16 September 2012 Pages: 601 - 611
Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer Gundampati Ravi KumarRajasekhar ChikatiMira Debnath Das Original Paper 16 September 2012 Pages: 613 - 621
A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system Benoit MinisiniEmerson VathonneJosé-Marie Lopez-Cuesta Original Paper 16 September 2012 Pages: 623 - 629
Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study Abir HalouiEzzeddine Haloui Original Paper 21 September 2012 Pages: 631 - 646
DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas Tingting LiuLijiao ZhaoRugang Zhong Original Paper 22 September 2012 Pages: 647 - 659
Ion disturbance and clustering in the NaCl water solutions Qiang ZhangXia ZhangDong-Xia Zhao Original Paper 23 September 2012 Pages: 661 - 672
Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif Sérgio F. SousaJoão T. S. CoimbraMaria J. Ramos Original Paper 26 September 2012 Pages: 673 - 688
Theoretical study of the solvatochromism of a donor-acceptor bithiophene Moisés Elías DomínguezMarcos Caroli RezendeSebastián Márquez Original Paper 26 September 2012 Pages: 689 - 696
Molecular dipole effects on tuning electron transfer in a porphine–quinone complex: a DFT and TDDFT study Oana CramariucPekka J. AittalaTerttu I. Hukka Original Paper 26 September 2012 Pages: 697 - 704
Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase Chunling WangRongxiu ZhuBaiqing Li Original Paper 27 September 2012 Pages: 705 - 714
Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches Chandrasekaran MeganathanSugunadevi SakkiahKeun Woo Lee Original Paper 27 September 2012 Pages: 715 - 726
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent Ramin MiriNima Razzaghi-aslMohammad K. Mohammadi Original Paper 29 September 2012 Pages: 727 - 735
Binding to the lipid monolayer induces conformational transition in Aβ monomer Seongwon KimDmitri K. Klimov Original Paper 29 September 2012 Pages: 737 - 750
Structural evolution of five-fold twins during the solidification of Fe5601 nanoparticle: a molecular dynamics simulation Tong ShenYongQuan WuXiongGang Lu Original Paper 02 October 2012 Pages: 751 - 755
Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)2]NO3 complex Saied M. Soliman Original Paper 09 October 2012 Pages: 757 - 765
Modeling the activity of glutathione as a hydroxyl radical scavenger considering its neutral non-zwitterionic form Amarjeet YadavPhool C. Mishra Original Paper 10 October 2012 Pages: 767 - 777
Computational investigation of the key factors affecting the second stage activation mechanisms of domain II m-calpain Gaurav BhattiLakshmi JayanthiYeshitila Gebremichael Original Paper 10 October 2012 Pages: 779 - 792
Reactions of ketones with aromatics in acid media. The effect of trifluoromethyl groups and the acidity media. A theoretical study Ulises Jiménez CastilloMikhail G. ZolotukhinSerguei Fomine Original Paper 11 October 2012 Pages: 793 - 801
Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs Ji Jun XiaoSong Yuan LiHe Ming Xiao Original Paper 11 October 2012 Pages: 803 - 809
A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA Gloria I. Cárdenas-JirónLuis Cortez-Santibañez Original Paper 11 October 2012 Pages: 811 - 824
Steered molecular dynamics simulation of the binding of the β2 and β3 regions in domain-swapped human cystatin C dimer Jianwei HeLinan XuYoutao Song Original Paper 12 October 2012 Pages: 825 - 832
Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Paper 13 October 2012 Pages: 833 - 837
On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study Ernesto Chigo AnotaAlejandro Escobedo-MoralesEfrain Rubio Rosas Original Paper 14 October 2012 Pages: 839 - 846
Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes Gleb V. BaryshnikovBoris F. MinaevRoberto Salcedo Original Paper 14 October 2012 Pages: 847 - 850
Adsorption of amino acids on the magnetite-(111)-surface: a force field study Andreas BürgerUta MagdansHermann Gies Original Paper 16 October 2012 Pages: 851 - 857
Adsorption of CO molecule on AlN nanotubes by parallel electric field Ali Ahmadi PeyghanMohammad T. BaeiParviz Torabi Original Paper 17 October 2012 Pages: 859 - 870
Partial activation of α7 nicotinic acetylcholine receptors: insights from molecular dynamics simulations Caijuan ShiRilei YuYanni Li Original Paper 20 October 2012 Pages: 871 - 878
Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors Farhan Ahmad PashaMohammad Morshed Neaz Original Paper 20 October 2012 Pages: 879 - 891
Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water Noreya Bestaoui-Berrekhchi-BerrahmaPhilippe DerreumauxAbd-Ed-Daim Kadoun Original Paper 20 October 2012 Pages: 893 - 904
The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations Liang LiHang ChenJu-Guang Han Original Paper 20 October 2012 Pages: 905 - 917
Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene Diego Cortés Arriagada Original Paper 21 October 2012 Pages: 919 - 930
Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2–ErbB3 complex in their active conformations Juan Felipe Franco-GonzalezJavier RamosJavier Martínez-Salazar Original Paper 23 October 2012 Pages: 931 - 941
Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes Javad BeheshtianMohammad T. BaeiZargham Bagheri Original Paper 25 October 2012 Pages: 943 - 949
Regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2-phenylthiazolo[3,2-b]1,2,4-triazole: a quantum chemistry study Tayebeh HosseinnejadMajid M. HeraviRohoullah Firouzi Original Paper 25 October 2012 Pages: 951 - 961
Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study Yaxue WangYong Shen Original Paper 25 October 2012 Pages: 963 - 971