| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A combined experimental and computational study on the material properties of shape memory polyurethane
|
Zhang, Cuili
|
|
2011
|
18 |
4 |
p. 1263-1271
|
artikel
|
| 2 |
A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons
|
Cai, Chaoqian
|
|
2011
|
18 |
4 |
p. 1597-1610
|
artikel
|
| 3 |
Application of information theory to feature selection in protein docking
|
Othersen, Olaf G.
|
|
2011
|
18 |
4 |
p. 1285-1297
|
artikel
|
| 4 |
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
|
Czyżnikowska, Żaneta
|
|
2011
|
18 |
4 |
p. 1365-1374
|
artikel
|
| 5 |
A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters
|
Zhao, Ya-Ru
|
|
2011
|
18 |
4 |
p. 1333-1343
|
artikel
|
| 6 |
A theoretical study on the hydrolysis mechanism of carbon disulfide
|
Ling, Lixia
|
|
2011
|
18 |
4 |
p. 1625-1632
|
artikel
|
| 7 |
Atomistic modeling of water diffusion in hydrolytic biomaterials
|
Gautieri, Alfonso
|
|
2011
|
18 |
4 |
p. 1495-1502
|
artikel
|
| 8 |
BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties
|
Lawong, Aloysus K.
|
|
2011
|
18 |
4 |
p. 1661-1666
|
artikel
|
| 9 |
Computational synthesis of C60 cyano- and azopolyderivatives
|
Sheka, Elena F.
|
|
2011
|
18 |
4 |
p. 1409-1420
|
artikel
|
| 10 |
Computer-assisted design for atenolol prodrugs for the use in aqueous formulations
|
Karaman, Rafik
|
|
2011
|
18 |
4 |
p. 1523-1540
|
artikel
|
| 11 |
Conformation analysis of a surface loop that controls active site access in the GH11 xylanase A from Bacillus subtilis
|
Vieira, Davi Serradella
|
|
2011
|
18 |
4 |
p. 1473-1479
|
artikel
|
| 12 |
Deciphering the binding mode of Zolpidem to GABAA α1 receptor – insights from molecular dynamics simulation
|
Vijayan, R. S. K.
|
|
2011
|
18 |
4 |
p. 1345-1354
|
artikel
|
| 13 |
De novo design of 7-aminocoumarin derivatives as novel falcipain-3 inhibitors
|
Chintakrindi, Anand S.
|
|
2011
|
18 |
4 |
p. 1481-1493
|
artikel
|
| 14 |
Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation
|
Zhang, Ri-Guang
|
|
2011
|
18 |
4 |
p. 1255-1262
|
artikel
|
| 15 |
Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors
|
Cichero, Elena
|
|
2011
|
18 |
4 |
p. 1573-1582
|
artikel
|
| 16 |
Dynamics comparison of two myoglobins with a distinct heme active site
|
Lin, Ying-Wu
|
|
2011
|
18 |
4 |
p. 1591-1596
|
artikel
|
| 17 |
Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study
|
Xiao, Xiuchan
|
|
2011
|
18 |
4 |
p. 1389-1399
|
artikel
|
| 18 |
Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls
|
Alagona, Giuliano
|
|
2012
|
18 |
4 |
p. 1677
|
artikel
|
| 19 |
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor
|
Ford-Green, Jason
|
|
2011
|
18 |
4 |
p. 1273-1284
|
artikel
|
| 20 |
First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets
|
Kaewruksa, Benjawan
|
|
2011
|
18 |
4 |
p. 1447-1454
|
artikel
|
| 21 |
Insights into ETA subtype selectivity of benzodiazepine endothelin receptor antagonists by 3D-QSAR approaches
|
Xia, Jun
|
|
2011
|
18 |
4 |
p. 1299-1311
|
artikel
|
| 22 |
Ligand-based 3-D pharmacophore generation and molecular docking of mTOR kinase inhibitors
|
Tanneeru, Karunakar
|
|
2011
|
18 |
4 |
p. 1611-1624
|
artikel
|
| 23 |
Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity
|
Singh, Durg Vijay
|
|
2011
|
18 |
4 |
p. 1431-1445
|
artikel
|
| 24 |
Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide
|
Liu, Hui
|
|
2011
|
18 |
4 |
p. 1325-1331
|
artikel
|
| 25 |
Molecular dynamics simulations of EMI-BF4 in nanoporous carbon actuators
|
Soolo, Endel
|
|
2011
|
18 |
4 |
p. 1541-1552
|
artikel
|
| 26 |
Molecular modeling of cytochrome b5 with a single cytochrome c-like thioether linkage
|
Lin, Ying-Wu
|
|
2011
|
18 |
4 |
p. 1553-1560
|
artikel
|
| 27 |
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
|
Chełmecka, Elżbieta
|
|
2011
|
18 |
4 |
p. 1463-1472
|
artikel
|
| 28 |
Proton transfer from H2O to p-substituted anilide anion: can the size of water cluster influence the N-⋅⋅⋅H–OH→N–H⋅⋅⋅OH- switching
|
Roohi, Hossein
|
|
2011
|
18 |
4 |
p. 1313-1324
|
artikel
|
| 29 |
Proton transfer reaction and intermolecular interactions in associates of 2,5-dihydroxy-1,8-naphthyridine
|
Ośmiałowski, Borys
|
|
2011
|
18 |
4 |
p. 1633-1644
|
artikel
|
| 30 |
Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants
|
Peter, Emanuel
|
|
2011
|
18 |
4 |
p. 1375-1388
|
artikel
|
| 31 |
Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH3 calculated in aqueous solution with PCM solvation model
|
Lobayan, Rosana Maria
|
|
2011
|
18 |
4 |
p. 1667-1676
|
artikel
|
| 32 |
Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids – a comparative study based on semiempirical and DFT methods
|
Praveen, Pogula Lakshmi
|
|
2011
|
18 |
4 |
p. 1513-1521
|
artikel
|
| 33 |
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study
|
Li, Tong
|
|
2011
|
18 |
4 |
p. 1355-1364
|
artikel
|
| 34 |
The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study
|
Guo, Jingjing
|
|
2011
|
18 |
4 |
p. 1421-1430
|
artikel
|
| 35 |
Theoretical investigation of the radical scavenging activity of shikonin and acylshikonin derivatives
|
Jin, Ruifa
|
|
2011
|
18 |
4 |
p. 1401-1408
|
artikel
|
| 36 |
Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants
|
Liu, Yan
|
|
2011
|
18 |
4 |
p. 1561-1572
|
artikel
|
| 37 |
Theoretical studies on models of lysine-arginine cross-links derived from α-oxoaldehydes: a new mechanism for glucosepane formation
|
Nasiri, Rasoul
|
|
2011
|
18 |
4 |
p. 1645-1659
|
artikel
|
| 38 |
Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies
|
Yoo, Jakyung
|
|
2011
|
18 |
4 |
p. 1583-1589
|
artikel
|
| 39 |
Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies
|
Yoo, Jakyung
|
|
|
18 |
4 |
p. 1583-1589
|
artikel
|
| 40 |
Understanding the desensitizing mechanism of olefin in explosives: shear slide of mixed HMX-olefin systems
|
Zhang, Chaoyang
|
|
2011
|
18 |
4 |
p. 1503-1512
|
artikel
|
| 41 |
UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study
|
Hu, Shu-Xian
|
|
2011
|
18 |
4 |
p. 1455-1462
|
artikel
|
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