| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis
|
Lobayan, Rosana M.
|
|
2012
|
19 |
3 |
p. 1109-1123
|
artikel
|
| 2 |
A solvated ligand rotamer approach and its application in computational protein design
|
Huang, Xiaoqiang
|
|
2012
|
19 |
3 |
p. 1355-1367
|
artikel
|
| 3 |
A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline
|
Esrafili, Mehdi D.
|
|
2012
|
19 |
3 |
p. 1417-1427
|
artikel
|
| 4 |
B30H8, B39H92−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons
|
Bai, Hui
|
|
2012
|
19 |
3 |
p. 1195-1204
|
artikel
|
| 5 |
Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation
|
Ganji, Masoud Darvish
|
|
2012
|
19 |
3 |
p. 1259-1265
|
artikel
|
| 6 |
Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study
|
Oehme, Daniel P.
|
|
2012
|
19 |
3 |
p. 1125-1142
|
artikel
|
| 7 |
Comparison of the structural characteristics of Cu2+-bound and unbound α-syn12 peptide obtained in simulations using different force fields
|
Cao, Zanxia
|
|
2012
|
19 |
3 |
p. 1237-1250
|
artikel
|
| 8 |
Conformational analysis of flephedrone using quantum mechanical models
|
Kolodziejczyk, Wojciech
|
|
2012
|
19 |
3 |
p. 1451-1458
|
artikel
|
| 9 |
Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis
|
Franco-Gonzalez, Juan Felipe
|
|
2012
|
19 |
3 |
p. 1227-1236
|
artikel
|
| 10 |
Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism
|
Chu, Wen-Ting
|
|
2012
|
19 |
3 |
p. 1301-1309
|
artikel
|
| 11 |
Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide—a novel topoisomerase II inhibitor
|
Siwek, Agata
|
|
2012
|
19 |
3 |
p. 1319-1324
|
artikel
|
| 12 |
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
|
Sang-aroon, Wichien
|
|
2012
|
19 |
3 |
p. 1407-1415
|
artikel
|
| 13 |
Direct ab initio study on the rate constants of radical C2(A3Πu) + C3H8 reaction
|
Huo, Rui-Ping
|
|
2012
|
19 |
3 |
p. 1009-1018
|
artikel
|
| 14 |
Drug permeability prediction using PMF method
|
Meng, Fancui
|
|
2012
|
19 |
3 |
p. 991-997
|
artikel
|
| 15 |
Dynamics of DNA polymerase I (Klenow fragment) under external force
|
Xie, Ping
|
|
2012
|
19 |
3 |
p. 1379-1389
|
artikel
|
| 16 |
Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds
|
Tian, Wenkai
|
|
2012
|
19 |
3 |
p. 1311-1318
|
artikel
|
| 17 |
Effect of varying the 1–4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model
|
Ye, Xianggui
|
|
2012
|
19 |
3 |
p. 1251-1258
|
artikel
|
| 18 |
Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach
|
Adeniyi, Adebayo A.
|
|
2012
|
19 |
3 |
p. 1325-1338
|
artikel
|
| 19 |
Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study
|
Elroby, Shabaan A. K.
|
|
2012
|
19 |
3 |
p. 1339-1353
|
artikel
|
| 20 |
Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster
|
Beheshtian, Javad
|
|
2012
|
19 |
3 |
p. 1445-1450
|
artikel
|
| 21 |
Fluorescent sensors based on BODIPY derivatives for aluminium ion recognition: an experimental and theoretical study
|
Keawwangchai, Tasawan
|
|
2012
|
19 |
3 |
p. 1435-1444
|
artikel
|
| 22 |
Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au)
|
Zhao, Qiang
|
|
2012
|
19 |
3 |
p. 1267-1271
|
artikel
|
| 23 |
Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations
|
Niu, Xiaodi
|
|
2012
|
19 |
3 |
p. 1039-1047
|
artikel
|
| 24 |
In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens—a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii
|
Abraham, Amith
|
|
2012
|
19 |
3 |
p. 999-1007
|
artikel
|
| 25 |
Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies
|
Verma, Arunima Kumar
|
|
2012
|
19 |
3 |
p. 1285-1294
|
artikel
|
| 26 |
Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study
|
Shahi, Shailesh K.
|
|
2012
|
19 |
3 |
p. 973-983
|
artikel
|
| 27 |
Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes
|
Wu, Wenjie
|
|
2012
|
19 |
3 |
p. 1069-1077
|
artikel
|
| 28 |
In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile
|
Remya, Chandran
|
|
2012
|
19 |
3 |
p. 1179-1194
|
artikel
|
| 29 |
Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV
|
Wei, Cui
|
|
2012
|
19 |
3 |
p. 1167-1177
|
artikel
|
| 30 |
Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations
|
Liu, Bo
|
|
2012
|
19 |
3 |
p. 1429-1434
|
artikel
|
| 31 |
Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture
|
Gao, Wei
|
|
2012
|
19 |
3 |
p. 1273-1283
|
artikel
|
| 32 |
New pockets in dengue virus 2 surface identified by molecular dynamics simulation
|
Fuzo, Carlos A.
|
|
2012
|
19 |
3 |
p. 1369-1377
|
artikel
|
| 33 |
Polymerization of miniature fullerenes in the cavity of nanotubes
|
Glukhova, O. E.
|
|
2012
|
19 |
3 |
p. 985-990
|
artikel
|
| 34 |
Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives
|
Rahimian, Mahboobeh
|
|
2012
|
19 |
3 |
p. 1027-1037
|
artikel
|
| 35 |
Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study
|
Ganji, Masoud Darvish
|
|
2012
|
19 |
3 |
p. 1059-1067
|
artikel
|
| 36 |
Specificities of boron disubstituted sumanenes
|
Armaković, Stevan
|
|
2012
|
19 |
3 |
p. 1153-1166
|
artikel
|
| 37 |
The effect of C-vacancy on hydrogen storage and characterization of H2 modes on Ti functionalized C60 fullerene A first principles study
|
Shalabi, Ahmad S.
|
|
2012
|
19 |
3 |
p. 1211-1225
|
artikel
|
| 38 |
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
|
Lin, He
|
|
2012
|
19 |
3 |
p. 1019-1026
|
artikel
|
| 39 |
Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives
|
Chi, Wei-Jie
|
|
2012
|
19 |
3 |
p. 1049-1057
|
artikel
|
| 40 |
Theoretical studies of the interaction between enflurane and water
|
Zierkiewicz, Wiktor
|
|
2012
|
19 |
3 |
p. 1399-1405
|
artikel
|
| 41 |
Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical
|
Li, Yue
|
|
2012
|
19 |
3 |
p. 1391-1397
|
artikel
|
| 42 |
Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80
|
Lu, Qi Liang
|
|
2012
|
19 |
3 |
p. 1205-1209
|
artikel
|
| 43 |
Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases
|
Song, Qi-Xia
|
|
2012
|
19 |
3 |
p. 1089-1098
|
artikel
|
| 44 |
Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes
|
Wang, Qing
|
|
2012
|
19 |
3 |
p. 1143-1151
|
artikel
|
| 45 |
The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors
|
Bonomo, Silvia
|
|
2012
|
19 |
3 |
p. 1099-1107
|
artikel
|
| 46 |
The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation
|
Zhao, Yong-Shan
|
|
2012
|
19 |
3 |
p. 1295-1299
|
artikel
|
| 47 |
Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy
|
Wang, Yuan
|
|
2012
|
19 |
3 |
p. 1079-1087
|
artikel
|
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