Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex Kshatresh Dutta DubeyRajendra Prasad Ojha Original Paper 03 August 2011 Pages: 1679 - 1689
Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies Pandian SokkarVani SathisMurugesan Ramachandran Original Paper 05 August 2011 Pages: 1691 - 1700
3D-QSAR based pharmacophore modeling and virtual screening for identification of novel pteridine reductase inhibitors Divya DubeVinita PeriwalPunit Kaur Original Paper 09 August 2011 Pages: 1701 - 1711
3D modeling and molecular dynamics simulation of an immune-regulatory cytokine, interleukin-10, from the Indian major carp, Catla catla Bikash R. SahooBanikalyan SwainMrinal Samanta Original Paper 10 August 2011 Pages: 1713 - 1722
Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties Aloysus K. LawongDavid W. Ball Original Paper 11 August 2011 Pages: 1723 - 1728
Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs Ali AhmadiJavad BeheshtianMohammad Kamfiroozi Original Paper 12 August 2011 Pages: 1729 - 1734
Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment Nikola MinovskiAndrej PerdihTom Solmajer Original Paper 12 August 2011 Pages: 1735 - 1753
Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptors Alexander V. ZhuravlevGennady A. ZakharovElena V. Savvateeva-Popova Original Paper 12 August 2011 Pages: 1755 - 1766
The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study Jie XuLigen ZhuWeilin Xu Original Paper 12 August 2011 Pages: 1767 - 1777
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study André L. P. da CostaIvani PauliOsmar Norberto de Souza Original Paper 12 August 2011 Pages: 1779 - 1790
Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors Hirdesh KumarAnup ShahM. Elizabeth Sobhia Original Paper 12 August 2011 Pages: 1791 - 1799
Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study Md Abdul Shafeeuulla KhanBishwajit Ganguly Original Paper 18 August 2011 Pages: 1801 - 1808
A comparative theoretical study of the catalytic activities of Au 2 - and AuAg- dimers for CO oxidation Peng LiuKe SongChengbu Liu Original Paper 18 August 2011 Pages: 1809 - 1818
Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives Indrani MitraAchintya SahaKunal Roy Original Paper 18 August 2011 Pages: 1819 - 1840
Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations Dan LiJu-Guang HanYuhua Duan Original Paper 18 August 2011 Pages: 1841 - 1854
In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway Munmun SarkarLakshmi MagantiChitra Dutta Original Paper 18 August 2011 Pages: 1855 - 1866
Molecular modeling approach to predict a binding mode for the complex methotrexate-carboxypeptidase G2 Kely Medeiros TurraKerly Fernanda Mesquita PasqualotoDaniela Gonçales Rando Original Paper 25 August 2011 Pages: 1867 - 1875
Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO Jan Philipp GötzePeter Saalfrank Original Paper 25 August 2011 Pages: 1877 - 1883
Molecular dynamics simulations of the Bcl-2 protein to predict the structure of its unordered flexible loop domain Pawan Kumar RaghavYogesh Kumar VermaGurudutta U. Gangenahalli Original Paper 25 August 2011 Pages: 1885 - 1906
Characterization of molecular recognition of Phosphoinositide-3-kinase α inhibitor through molecular dynamics simulation Yiping LiJiye ZhangYawen Wang Original Paper 26 August 2011 Pages: 1907 - 1916
Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae Marbella Maria da FonsêcaArnaldo ZahaAna Tereza Ribeiro Vasconcelos Original Paper Open access 26 August 2011 Pages: 1917 - 1925
Theoretical study of BN4: potential precursors of high energy density materials (HEDMs) Li Ping ChengYu Qi XuHui Hong He Original Paper 26 August 2011 Pages: 1927 - 1934
Computational studies on full-length Ku70 with DNA duplexes: base interactions and a helical path Shaowen HuFrancis A. Cucinotta Original Paper 26 August 2011 Pages: 1935 - 1949
Modeling translocation dynamics of strand displacement DNA synthesis by DNA polymerase I Ping Xie Original Paper 26 August 2011 Pages: 1951 - 1960
Metal–metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes Mika NiskanenPipsa HirvaMatti Haukka Original Paper 26 August 2011 Pages: 1961 - 1968
Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach Muntazir S. KhanPrateek S. WateReddithota J. Krupadam Original Paper 30 August 2011 Pages: 1969 - 1981
Density functional theory study on the interaction between keto-9H guanine and aspartic acid Patrina Thompson HarrisGlake A. Hill Original Paper 30 August 2011 Pages: 1983 - 1991
Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory Suban K. SahooDarshna SharmaRati Kanta Bera Original Paper 30 August 2011 Pages: 1993 - 2001
Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study Mehdi D. Esrafili Original Paper 30 August 2011 Pages: 2003 - 2011
In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes Nirmal K. PrasadVaibhav VindalSrinivas M. Original Paper 30 August 2011 Pages: 2013 - 2019
Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M = Cu, Ag, Au ;R = −H, -Me, -Ph) Darwin BurgosClaudio Olea-AzarFernando Mendizabal Original Paper 30 August 2011 Pages: 2021 - 2029
Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors Susanne EyrischJose L. Medina-FrancoVolkhard Helms Original Paper 30 August 2011 Pages: 2031 - 2042
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction Ying ChenBo GaoHong-Gang Fu Original Paper 01 September 2011 Pages: 2043 - 2054
Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione Carlos F. LagosRaul Araya-SecchiCristian O. Salas Original Paper 06 September 2011 Pages: 2055 - 2064
Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone Rodolpho C. BragaVinícius M. AlvesCarolina H. Andrade Original Paper 08 September 2011 Pages: 2065 - 2078
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties Xiuhong LiuPeng ZhouZhicai Shang Original Paper 09 September 2011 Pages: 2079 - 2098
Molecular dynamics simulations on the aggregation behavior of indole type organic dye molecules in dye-sensitized solar cells Ananda Rama Krishnan SelvarajShuji Hayase Original Paper 09 September 2011 Pages: 2099 - 2104
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+ Shan DuYong WangDuan-lin Cao Original Paper 09 September 2011 Pages: 2105 - 2115
Structural insights into human GPCR protein OA1: a computational perspective Anirban GhoshUddhavesh SonavaneRajendra Joshi Original Paper 22 September 2011 Pages: 2117 - 2133
Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N′-diacetato)-chromium(III) Jong-Ha ChoiSvetozar R. NiketićRoss W. Harrington Original Paper 25 September 2011 Pages: 2135 - 2146
Investigating the electronic properties of silicon nanosheets by first-principles calculations Ernesto Chigo AnotaAlejandro Bautista HernándezGregorio Hernández Cocoletzi Original Paper 25 September 2011 Pages: 2147 - 2152
Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis Chunjiang FuGang WuFeifei Tian Original Paper 27 September 2011 Pages: 2153 - 2161
Putative binding modes of Ku70-SAP domain with double strand DNA: a molecular modeling study Shaowen HuJanice M. PluthFrancis A. Cucinotta Original Paper 27 September 2011 Pages: 2163 - 2174
Influence of point defects on the electronic properties of boron nitride nanosheets Ernesto Chigo AnotaRamses E. Ramírez GutiérrezGregorio Hernández Cocoletzi Original Paper 27 September 2011 Pages: 2175 - 2184
Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors Yating MaoYan LiChunzhi Ai Original Paper 27 September 2011 Pages: 2185 - 2198
Automatic prediction of flexible regions improves the accuracy of protein-protein docking models Xiaohu LuoQiang LüGang Fu Original Paper 27 September 2011 Pages: 2199 - 2208
Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli Naser AlijabbariYikan ChenBoris Gelmont Original Paper 27 September 2011 Pages: 2209 - 2218
A theoretical study on the reaction mechanism of O2 with C4H9• radical Hong-chen DuXue-dong Gong Original Paper 27 September 2011 Pages: 2219 - 2226
Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis Witcha TreesuwanHajime HiraoSupa Hannongbua Original Paper 27 September 2011 Pages: 2227 - 2240
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes Elżbieta ChełmeckaKarol PasternyLeszek Stobiński Original Paper Open access 01 October 2011 Pages: 2241 - 2246