Molecular dynamics simulation of ionic conductors: perspectives and limitations Dirk Zahn Review 31 October 2010 Pages: 1531 - 1535
3,4,5-Trisubstituted-1,2,4-4H-triazoles as WT and Y188L mutant HIV-1 non-nucleoside reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses Elena CicheroLaura BuffaPaola Fossa Original Paper 05 October 2010 Pages: 1537 - 1550
Computational investigation of the histidine ammonia-lyase reaction: a modified loop conformation and the role of the zinc(II) ion Amalia-Laura SeffSarolta PilbákLászló Poppe Original Paper 05 October 2010 Pages: 1551 - 1563
Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking Pandian SokkarShylajanaciyar MohandassMurugesan Ramachandran Original Paper 06 October 2010 Pages: 1565 - 1577
Coupling between the BLUF and EAL domains in the blue light-regulated phosphodiesterase BlrP1 Maria KhrenovaTatiana DomratchevaAlexander Nemukhin Original Paper 14 September 2010 Pages: 1579 - 1586
Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3′-bromopropiophenone and 4′-bromo-3-chloropropiophenone Udhayakala PandianSeshadri SrinivasanGunasekaran Sethu Original Paper 10 October 2010 Pages: 1587 - 1598
QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors Xiaoyu WangJuan WangZhihua Lin Original Paper 13 October 2010 Pages: 1599 - 1606
Anti-tubercular drug designing by structure based screening of combinatorial libraries Payel GhoshManish C. Bagchi Original Paper 16 October 2010 Pages: 1607 - 1620
Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium Fábio Augusto M. de LiraMárcio de Souza FariasRogério Toshiaki Kondo Original Paper 16 October 2010 Pages: 1621 - 1624
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis Maria Luisa CerόnBarbara HerreraAlejandro Toro-Labbé Original Paper 19 October 2010 Pages: 1625 - 1633
Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses Angelina Noviani LeeYossa Dwi HartonoDawei Zhang Original Paper 27 October 2010 Pages: 1635 - 1641
Understanding the structure-activity relationship of betulinic acid derivatives as anti-HIV-1 agents by using 3D-QSAR and docking Ping LanWan-Na ChenWei-Min Chen Original Paper 27 October 2010 Pages: 1643 - 1659
Stucture of the complex between Mucor pusillus pepsin and the key domain of κ-casein for site-directed mutagenesis: a combined molecular modeling and docking approach Tiezhu LiJinghui WangQuan Luo Original Paper 27 October 2010 Pages: 1661 - 1668
Theoretical study of hydrogen bond interactions of fluvastatin with ι-carrageenan and λ-carrageenan Anastasios G. PapadopoulosMichael P. Sigalas Original Paper 28 October 2010 Pages: 1669 - 1678
A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions Ehab Al-MoubarakClaire Simons Original Paper 02 November 2010 Pages: 1679 - 1693
Infrared and electronic absorption spectra of n-butyronitrile and its ions using Møller Plesset method Mahadevappa NaganathappaAjay Chaudhari Original Paper 02 November 2010 Pages: 1695 - 1705
The application of inverse Broyden’s algorithm for modeling of crack growth in iron crystals Igor TelichevOleg Vinogradov Original Paper 02 November 2010 Pages: 1707 - 1717
Theoretical study of structural patterns in CH2OP2 isomers Raluca SepteleanPetronela Maria PetrarIoan Silaghi-Dumitrescu Original Paper 06 November 2010 Pages: 1719 - 1725
Docking and molecular dynamics study on the inhibitory activity of N, N-disubstituted-trifluoro-3-amino-2-propanols-based inhibitors of cholesteryl ester transfer protein Bo-Liang DongQing-Hua LiaoJing Wei Original Paper 06 November 2010 Pages: 1727 - 1734
Flexibility of the exportins Cse1p and Xpot depicted by elastic network model Mingwen HuByung Kim Original Paper 07 November 2010 Pages: 1735 - 1741
Theoretical study on modeling and prediction of optical rotation for biodegradable polymers containing α-amino acids using QSAR approaches Shadpour MallakpourMehdi HatamiHassan Golmohammadi Original Paper 09 November 2010 Pages: 1743 - 1753
A tool for the morphological analysis of mixtures of lipids and water in computer simulations Marc FuhrmansSiewert-Jan Marrink Original Paper Open access 31 October 2010 Pages: 1755 - 1766
A versatile approach for modeling and simulating the tacticity of polymers Massoud J. MiriBenjamin P. PritchardH. N. Cheng Original Paper 11 November 2010 Pages: 1767 - 1780
Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of antibacterial, antifungal, antiaging and antituberculosis drugs) studied by 35Cl NQR, 1H-17O and 1H-14N NQDR and DFT/QTAIM Jolanta Natalia LatosińskaMagdalena LatosińskaVeselko Žagar Original Paper Open access 16 November 2010 Pages: 1781 - 1800
Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes M. NagarajuG. Narahari Sastry Original Paper 16 November 2010 Pages: 1801 - 1816
Homology modeling and molecular dynamics simulations of MUC1-9/H-2Kb complex suggest novel binding interactions Athanassios StavrakoudisIoannis G. TsoulosVasso Apostolopoulos Original Paper 16 November 2010 Pages: 1817 - 1829