| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
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+
|
Du, Shan
|
|
2011
|
18 |
5 |
p. 2105-2115
|
artikel
|
| 2 |
A comparative theoretical study of the catalytic activities of Au2- and AuAg- dimers for CO oxidation
|
Liu, Peng
|
|
2011
|
18 |
5 |
p. 1809-1818
|
artikel
|
| 3 |
Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study
|
Khan, Md Abdul Shafeeuulla
|
|
2011
|
18 |
5 |
p. 1801-1808
|
artikel
|
| 4 |
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties
|
Liu, Xiuhong
|
|
2011
|
18 |
5 |
p. 2079-2098
|
artikel
|
| 5 |
A theoretical study on the reaction mechanism of O2 with C4H9• radical
|
Du, Hong-chen
|
|
2011
|
18 |
5 |
p. 2219-2226
|
artikel
|
| 6 |
Automatic prediction of flexible regions improves the accuracy of protein-protein docking models
|
Luo, Xiaohu
|
|
2011
|
18 |
5 |
p. 2199-2208
|
artikel
|
| 7 |
Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs
|
Ahmadi, Ali
|
|
2011
|
18 |
5 |
p. 1729-1734
|
artikel
|
| 8 |
Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study
|
Esrafili, Mehdi D.
|
|
2011
|
18 |
5 |
p. 2003-2011
|
artikel
|
| 9 |
Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis
|
Treesuwan, Witcha
|
|
2011
|
18 |
5 |
p. 2227-2240
|
artikel
|
| 10 |
Characterization of molecular recognition of Phosphoinositide-3-kinase α inhibitor through molecular dynamics simulation
|
Li, Yiping
|
|
2011
|
18 |
5 |
p. 1907-1916
|
artikel
|
| 11 |
Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone
|
Braga, Rodolpho C.
|
|
2011
|
18 |
5 |
p. 2065-2078
|
artikel
|
| 12 |
Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment
|
Minovski, Nikola
|
|
2011
|
18 |
5 |
p. 1735-1753
|
artikel
|
| 13 |
Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach
|
Khan, Muntazir S.
|
|
2011
|
18 |
5 |
p. 1969-1981
|
artikel
|
| 14 |
Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling
|
Yin, Bing
|
|
2011
|
18 |
5 |
p. 2271-2278
|
artikel
|
| 15 |
Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies
|
Sokkar, Pandian
|
|
2011
|
18 |
5 |
p. 1691-1700
|
artikel
|
| 16 |
Computational studies on full-length Ku70 with DNA duplexes: base interactions and a helical path
|
Hu, Shaowen
|
|
2011
|
18 |
5 |
p. 1935-1949
|
artikel
|
| 17 |
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
|
Costa, André L. P. da
|
|
2011
|
18 |
5 |
p. 1779-1790
|
artikel
|
| 18 |
Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex
|
Dubey, Kshatresh Dutta
|
|
2011
|
18 |
5 |
p. 1679-1689
|
artikel
|
| 19 |
Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N′-diacetato)-chromium(III)
|
Choi, Jong-Ha
|
|
2011
|
18 |
5 |
p. 2135-2146
|
artikel
|
| 20 |
Density functional theory study on the interaction between keto-9H guanine and aspartic acid
|
Harris, Patrina Thompson
|
|
2011
|
18 |
5 |
p. 1983-1991
|
artikel
|
| 21 |
Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives
|
Mitra, Indrani
|
|
2011
|
18 |
5 |
p. 1819-1840
|
artikel
|
| 22 |
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
|
Chełmecka, Elżbieta
|
|
2011
|
18 |
5 |
p. 2241-2246
|
artikel
|
| 23 |
3D modeling and molecular dynamics simulation of an immune-regulatory cytokine, interleukin-10, from the Indian major carp, Catla catla
|
Sahoo, Bikash R.
|
|
2011
|
18 |
5 |
p. 1713-1722
|
artikel
|
| 24 |
Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors
|
Mao, Yating
|
|
2011
|
18 |
5 |
p. 2185-2198
|
artikel
|
| 25 |
3D-QSAR based pharmacophore modeling and virtual screening for identification of novel pteridine reductase inhibitors
|
Dube, Divya
|
|
2011
|
18 |
5 |
p. 1701-1711
|
artikel
|
| 26 |
Influence of point defects on the electronic properties of boron nitride nanosheets
|
Anota, Ernesto Chigo
|
|
2011
|
18 |
5 |
p. 2175-2184
|
artikel
|
| 27 |
Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations
|
Li, Dan
|
|
2011
|
18 |
5 |
p. 1841-1854
|
artikel
|
| 28 |
In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes
|
Prasad, Nirmal K.
|
|
2011
|
18 |
5 |
p. 2013-2019
|
artikel
|
| 29 |
In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway
|
Sarkar, Munmun
|
|
2011
|
18 |
5 |
p. 1855-1866
|
artikel
|
| 30 |
Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties
|
Lawong, Aloysus K.
|
|
2011
|
18 |
5 |
p. 1723-1728
|
artikel
|
| 31 |
Investigating the electronic properties of silicon nanosheets by first-principles calculations
|
Chigo Anota, Ernesto
|
|
2011
|
18 |
5 |
p. 2147-2152
|
artikel
|
| 32 |
Metal–metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes
|
Niskanen, Mika
|
|
2011
|
18 |
5 |
p. 1961-1968
|
artikel
|
| 33 |
Modeling translocation dynamics of strand displacement DNA synthesis by DNA polymerase I
|
Xie, Ping
|
|
2011
|
18 |
5 |
p. 1951-1960
|
artikel
|
| 34 |
Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli
|
Alijabbari, Naser
|
|
2011
|
18 |
5 |
p. 2209-2218
|
artikel
|
| 35 |
Molecular dynamics simulations of the Bcl-2 protein to predict the structure of its unordered flexible loop domain
|
Raghav, Pawan Kumar
|
|
2011
|
18 |
5 |
p. 1885-1906
|
artikel
|
| 36 |
Molecular dynamics simulations on the aggregation behavior of indole type organic dye molecules in dye-sensitized solar cells
|
Selvaraj, Ananda Rama Krishnan
|
|
2011
|
18 |
5 |
p. 2099-2104
|
artikel
|
| 37 |
Molecular modeling approach to predict a binding mode for the complex methotrexate-carboxypeptidase G2
|
Turra, Kely Medeiros
|
|
2011
|
18 |
5 |
p. 1867-1875
|
artikel
|
| 38 |
Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione
|
Lagos, Carlos F.
|
|
2011
|
18 |
5 |
p. 2055-2064
|
artikel
|
| 39 |
Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs
|
Giarolla, Jeanine
|
|
2011
|
18 |
5 |
p. 2257-2269
|
artikel
|
| 40 |
Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors
|
Kumar, Hirdesh
|
|
2011
|
18 |
5 |
p. 1791-1799
|
artikel
|
| 41 |
Putative binding modes of Ku70-SAP domain with double strand DNA: a molecular modeling study
|
Hu, Shaowen
|
|
2011
|
18 |
5 |
p. 2163-2174
|
artikel
|
| 42 |
Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO
|
Götze, Jan Philipp
|
|
2011
|
18 |
5 |
p. 1877-1883
|
artikel
|
| 43 |
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction
|
Chen, Ying
|
|
2011
|
18 |
5 |
p. 2043-2054
|
artikel
|
| 44 |
Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptors
|
Zhuravlev, Alexander V.
|
|
2011
|
18 |
5 |
p. 1755-1766
|
artikel
|
| 45 |
Structural insights into human GPCR protein OA1: a computational perspective
|
Ghosh, Anirban
|
|
2011
|
18 |
5 |
p. 2117-2133
|
artikel
|
| 46 |
Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis
|
Fu, Chunjiang
|
|
2011
|
18 |
5 |
p. 2153-2161
|
artikel
|
| 47 |
Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae
|
Fonsêca, Marbella Maria da
|
|
2011
|
18 |
5 |
p. 1917-1925
|
artikel
|
| 48 |
Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory
|
Sahoo, Suban K.
|
|
2011
|
18 |
5 |
p. 1993-2001
|
artikel
|
| 49 |
The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study
|
Xu, Jie
|
|
2011
|
18 |
5 |
p. 1767-1777
|
artikel
|
| 50 |
Theoretical study of BN4: potential precursors of high energy density materials (HEDMs)
|
Cheng, Li Ping
|
|
2011
|
18 |
5 |
p. 1927-1934
|
artikel
|
| 51 |
Theoretical study of the local reactivity of electrophiles of the type MPR3+ (M = Cu, Ag, Au ;R = −H, -Me, -Ph)
|
Burgos, Darwin
|
|
2011
|
18 |
5 |
p. 2021-2029
|
artikel
|
| 52 |
Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors
|
Eyrisch, Susanne
|
|
2011
|
18 |
5 |
p. 2031-2042
|
artikel
|
| 53 |
Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule
|
Zhang, Chaoyang
|
|
2011
|
18 |
5 |
p. 2247-2256
|
artikel
|
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