Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study Shailesh K. ShahiVinay K. SinghSurya K. Singh Original Paper 25 October 2012 Pages: 973 - 983
Polymerization of miniature fullerenes in the cavity of nanotubes O. E. GlukhovaA. S. KolesnikovaM. M. Slepchenkov Original Paper 27 October 2012 Pages: 985 - 990
Drug permeability prediction using PMF method Fancui MengWeiren Xu Original Paper 27 October 2012 Pages: 991 - 997
In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens—a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii Amith AbrahamSunilkumar Puthenpurackal NarayananJayachandran Kochupurackal Original Paper 30 October 2012 Pages: 999 - 1007
Direct ab initio study on the rate constants of radical C2(A3Πu) + C3H8 reaction Rui-Ping HuoXiang ZhangChia-Chung Sun Original Paper 30 October 2012 Pages: 1009 - 1018
Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane He LinShun-guan ZhuHong-zhen Li Original Paper 31 October 2012 Pages: 1019 - 1026
Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives Mahboobeh RahimianShridhar P. Gejji Original Paper 01 November 2012 Pages: 1027 - 1037
Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations Xiaodi NiuXiaohan GaoSong Wang Original Paper 01 November 2012 Pages: 1039 - 1047
Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives Wei-Jie ChiLu-Lin LiHai-Shun Wu Original Paper 01 November 2012 Pages: 1049 - 1057
Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study Masoud Darvish GanjiMaryam MohseniAnahita Bakhshandeh Original Paper 01 November 2012 Pages: 1059 - 1067
Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes Wenjie WuYanli ZengLingpeng Meng Original Paper 01 November 2012 Pages: 1069 - 1077
Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy Yuan WangCai QiSi-Ping Pang Original Paper 08 November 2012 Pages: 1079 - 1087
Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases Qi-Xia SongZhen-Dong DingHai-Jun Wang Original Paper 09 November 2012 Pages: 1089 - 1098
The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors Silvia BonomoPaolo ToscoRoberta Fruttero Original Paper 10 November 2012 Pages: 1099 - 1107
Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis Rosana M. LobayanMaría C. Pérez SchmitArturo Vitale Original Paper 13 November 2012 Pages: 1109 - 1123
Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study Daniel P. OehmeRobert T. C. BrownleeDavid J. D. Wilson Original Paper 13 November 2012 Pages: 1125 - 1142
Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes Qing WangYue-jie LiuJing-xiang Zhao Original Paper 13 November 2012 Pages: 1143 - 1151
Specificities of boron disubstituted sumanenes Stevan ArmakovićSanja J. ArmakovićLjubiša D. Džambas Original Paper 13 November 2012 Pages: 1153 - 1166
Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV Cui WeiLiang DeshengJi Mingjuan Original Paper 15 November 2012 Pages: 1167 - 1177
In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile Chandran RemyaKalarickal Vijayan DileepChittalakkottu Sadasivan Original Paper 16 November 2012 Pages: 1179 - 1194
B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons Hui BaiQiang ChenSi-Dian Li Original Paper 16 November 2012 Pages: 1195 - 1204
Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80 Qi Liang LuWen Jun SongJian Guo Wan Original Paper 17 November 2012 Pages: 1205 - 1209
The effect of C-vacancy on hydrogen storage and characterization of H2 modes on Ti functionalized C60 fullerene A first principles study Ahmad S. ShalabiAtef M. El MahdyHayam O. Taha Original Paper 17 November 2012 Pages: 1211 - 1225
Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis Juan Felipe Franco-GonzalezVictor L. CruzJavier Martínez-Salazar Original Paper 17 November 2012 Pages: 1227 - 1236
Comparison of the structural characteristics of Cu2+-bound and unbound α-syn12 peptide obtained in simulations using different force fields Zanxia CaoLei LiuJihua Wang Original Paper 18 November 2012 Pages: 1237 - 1250
Effect of varying the 1–4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model Xianggui YeShengting CuiBamin Khomami Original Paper 20 November 2012 Pages: 1251 - 1258
Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation Masoud Darvish GanjiMahyar Rezvani Original Paper 20 November 2012 Pages: 1259 - 1265
Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au) Qiang ZhaoDacheng Feng Original Paper 23 November 2012 Pages: 1267 - 1271
Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture Wei GaoJiqing JiaoLiuping Chen Original Paper 23 November 2012 Pages: 1273 - 1283
Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies Arunima Kumar VermaShipra GuptaPrahlad Kishore Seth Original Paper 23 November 2012 Pages: 1285 - 1294
The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation Yong-Shan ZhaoRong ZhangJing-Hai Zhang Original Paper 24 November 2012 Pages: 1295 - 1299
Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism Wen-Ting ChuJi-Long ZhangHong-Xing Zhang Original Paper 24 November 2012 Pages: 1301 - 1309
Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds Wenkai TianXin HuangBaoan Gong Original Paper 24 November 2012 Pages: 1311 - 1318
Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide—a novel topoisomerase II inhibitor Agata SiwekPaweł StączekPiotr Paneth Original Paper Open access 28 November 2012 Pages: 1319 - 1324
Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach Adebayo A. AdeniyiPeter A. Ajibade Original Paper 28 November 2012 Pages: 1325 - 1338
Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study Shabaan A. K. ElrobySaadullah G. AzizRifaat Hilal Original Paper 28 November 2012 Pages: 1339 - 1353
A solvated ligand rotamer approach and its application in computational protein design Xiaoqiang HuangJi YangYushan Zhu Original Paper 29 November 2012 Pages: 1355 - 1367
New pockets in dengue virus 2 surface identified by molecular dynamics simulation Carlos A. FuzoLéo Degrève Original Paper Open access 30 November 2012 Pages: 1369 - 1377
Dynamics of DNA polymerase I (Klenow fragment) under external force Ping Xie Original Paper 30 November 2012 Pages: 1379 - 1389
Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical Yue LiHui ZhangZesheng Li Original Paper 05 December 2012 Pages: 1391 - 1397
Theoretical studies of the interaction between enflurane and water Wiktor ZierkiewiczDanuta MichalskaThérèse Zeegers-Huyskens Original Paper Open access 05 December 2012 Pages: 1399 - 1405
DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells Wichien Sang-aroonSeksan LaophaVittaya Amornkitbamrung Original Paper 06 December 2012 Pages: 1407 - 1415
A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline Mehdi D. Esrafili Original Paper 08 December 2012 Pages: 1417 - 1427
Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations Bo LiuHongjuan SunGuangfu Ji Original Paper 09 December 2012 Pages: 1429 - 1434
Fluorescent sensors based on BODIPY derivatives for aluminium ion recognition: an experimental and theoretical study Tasawan KeawwangchaiNongnit MorakotBanchob Wanno Original Paper 09 December 2012 Pages: 1435 - 1444
Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster Javad BeheshtianMohammad Bigdeli TabarAli Ahmadi Peyghan Original Paper 09 December 2012 Pages: 1445 - 1450
Conformational analysis of flephedrone using quantum mechanical models Wojciech KolodziejczykJerzy JodkowskiGlake A. Hill Original Paper Open access 14 December 2012 Pages: 1451 - 1458