| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes
|
Wang, Hanlu
|
|
2013
|
19 |
11 |
p. 4849-4856
|
article
|
| 2 |
A DFT study of the Al2Cl6-catalyzed Friedel–Crafts acylation of phenyl aromatic compounds
|
Melissen, Sigismund T. A. G.
|
|
2013
|
19 |
11 |
p. 4947-4958
|
article
|
| 3 |
A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions
|
Liu, Yingtao
|
|
2013
|
19 |
11 |
p. 5015-5030
|
article
|
| 4 |
Armchair BN nanotubes—levothyroxine interactions: a molecular study
|
Anota, E. Chigo
|
|
2013
|
19 |
11 |
p. 4991-4996
|
article
|
| 5 |
A theoretical investigation on the conformation and the interaction of CHF2OCF2CHF2 (desflurane II) with one water molecule
|
Sutradhar, Dipankar
|
|
2013
|
19 |
11 |
p. 5045-5052
|
article
|
| 6 |
Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations
|
Chen, Shi-Feng
|
|
2013
|
19 |
11 |
p. 5097-5112
|
article
|
| 7 |
Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study
|
Bradáč, Ondřej
|
|
2012
|
19 |
11 |
p. 4669-4680
|
article
|
| 8 |
Competition and interplay between the lithium bonding and hydrogen bonding: R3C···HY···LiY and R3C···LiY···HY triads as a working model (R=H, CH3; Y=CN, NC)
|
Solimannejad, Mohammad
|
|
2013
|
19 |
11 |
p. 5031-5035
|
article
|
| 9 |
Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes
|
Valiev, Rashid R.
|
|
2012
|
19 |
11 |
p. 4631-4637
|
article
|
| 10 |
Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study
|
Kheffache, Djaffar
|
|
2013
|
19 |
11 |
p. 4837-4847
|
article
|
| 11 |
Conformational flexibility of the leucine binding protein examined by protein domain coarse-grained molecular dynamics
|
Siuda, Iwona
|
|
2013
|
19 |
11 |
p. 4931-4945
|
article
|
| 12 |
Congratulations to Professor Pavel Mach on the occasion of his 60th birthday
|
Kysel, Ondrej
|
|
2012
|
19 |
11 |
p. 4629-4630
|
article
|
| 13 |
Design of Lewis acid–base complex: enhancing the stability and first hyperpolarizability of large excess electron compound
|
Ma, Fang
|
|
2013
|
19 |
11 |
p. 4805-4813
|
article
|
| 14 |
Destabilization of the MutSα’s protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations
|
Negureanu, Lacramioara
|
|
2013
|
19 |
11 |
p. 4969-4989
|
article
|
| 15 |
DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg2+ and Ca2+ ions
|
Jardínez, Christiaan
|
|
2013
|
19 |
11 |
p. 4823-4836
|
article
|
| 16 |
DFT model cluster studies of O2 adsorption on hydrogenated titania sub-nanoparticles
|
Andreev, Alexey S.
|
|
2013
|
19 |
11 |
p. 5063-5073
|
article
|
| 17 |
Discovery of σ-hole interactions involving ylides
|
Ji, Jiannan
|
|
2013
|
19 |
11 |
p. 4887-4895
|
article
|
| 18 |
Do coinage metal anions interact with substituted benzene derivatives?
|
Aliakbar Tehrani, Zahra
|
|
2013
|
19 |
11 |
p. 4763-4772
|
article
|
| 19 |
Easy methods to study the smart energetic TNT/CL-20 co-crystal
|
Li, Huarong
|
|
2013
|
19 |
11 |
p. 4909-4917
|
article
|
| 20 |
Effect of surface hydroxyls on dimethyl ether synthesis over the γ-Al2O3 in liquid paraffin: a computational study
|
Zuo, Zhi-jun
|
|
2013
|
19 |
11 |
p. 4959-4967
|
article
|
| 21 |
Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation
|
Melicherčík, Milan
|
|
2012
|
19 |
11 |
p. 4723-4730
|
article
|
| 22 |
Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study
|
Alizadeh, Mohammad
|
|
2013
|
19 |
11 |
p. 4877-4886
|
article
|
| 23 |
Gas phase acidities of N-substituted amine-boranes
|
Adamson, Aiko
|
|
2013
|
19 |
11 |
p. 5089-5095
|
article
|
| 24 |
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
|
Riley, Kevin E.
|
|
2012
|
19 |
11 |
p. 4651-4659
|
article
|
| 25 |
Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons
|
Yang, Haiying
|
|
2013
|
19 |
11 |
p. 4781-4788
|
article
|
| 26 |
Insight into the structural stability of wild type and mutants of the tobacco etch virus protease with molecular dynamics simulations
|
Wang, Yu
|
|
2013
|
19 |
11 |
p. 4865-4875
|
article
|
| 27 |
Interaction of organic solvents with protein structures at protein-solvent interface
|
Khabiri, Morteza
|
|
2012
|
19 |
11 |
p. 4701-4711
|
article
|
| 28 |
International conference on “Modeling interaction in biomolecules 2011”, in Kutná Hora, September 4th–9th, 2011
|
Burda, Jaroslav V.
|
|
2013
|
19 |
11 |
p. 4627
|
article
|
| 29 |
Ligation of water to magnesium chelates of biological importance
|
Rutkowska-Zbik, Dorota
|
|
2012
|
19 |
11 |
p. 4661-4667
|
article
|
| 30 |
Molecular basis of lateral force spectroscopy nano-diagnostics: computational unbinding of autism related chemokine MCP-1 from IgG antibody
|
Gogolinska, Anna
|
|
2013
|
19 |
11 |
p. 4773-4780
|
article
|
| 31 |
Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature
|
Arab, Behrouz
|
|
2013
|
19 |
11 |
p. 5053-5062
|
article
|
| 32 |
Molecular interactions between fenoterol stereoisomers and derivatives and the β2-adrenergic receptor binding site studied by docking and molecular dynamics simulations
|
Plazinska, Anita
|
|
2013
|
19 |
11 |
p. 4919-4930
|
article
|
| 33 |
Non-covalent interactions – QTAIM and NBO analysis
|
Grabowski, Sławomir J.
|
|
2012
|
19 |
11 |
p. 4713-4721
|
article
|
| 34 |
Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups
|
Hegazy, Lamees
|
|
2013
|
19 |
11 |
p. 5075-5087
|
article
|
| 35 |
Redox and Lewis acid–base activities through an electronegativity-hardness landscape diagram
|
Das, Ranjita
|
|
2013
|
19 |
11 |
p. 4857-4864
|
article
|
| 36 |
Regulation of the transient receptor potential channel TRPA1 by its N-terminal ankyrin repeat domain
|
Zayats, Vasilina
|
|
2012
|
19 |
11 |
p. 4689-4700
|
article
|
| 37 |
Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study
|
Yao, Yuan
|
|
2013
|
19 |
11 |
p. 4753-4761
|
article
|
| 38 |
Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory
|
Peerannawar, Swarada R.
|
|
2013
|
19 |
11 |
p. 5113-5127
|
article
|
| 39 |
The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes C6F5X (X=F, Cl, Br, I) and triethylphosphine oxide
|
Zhao, Xiao Ran
|
|
2013
|
19 |
11 |
p. 5007-5014
|
article
|
| 40 |
The intrinsic helical propensities of the helical fragments in prion protein under neutral and low pH conditions: a replica exchange molecular dynamics study
|
Lu, Xiaoliang
|
|
2013
|
19 |
11 |
p. 4897-4908
|
article
|
| 41 |
Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
|
Mitoraj, Mariusz P.
|
|
2012
|
19 |
11 |
p. 4681-4688
|
article
|
| 42 |
Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom
|
Singh, Hari Ji
|
|
2013
|
19 |
11 |
p. 4815-4822
|
article
|
| 43 |
Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2
|
Cheng, Xueli
|
|
2013
|
19 |
11 |
p. 5037-5043
|
article
|
| 44 |
Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides
|
Ravi, P.
|
|
2013
|
19 |
11 |
p. 4741-4751
|
article
|
| 45 |
Theoretical study of electronic absorptions in aminopyridines – TCNE CT complexes by quantum chemical methods, including solvent
|
Mach, Pavel
|
|
2012
|
19 |
11 |
p. 4639-4650
|
article
|
| 46 |
Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I)
|
Esrafili, Mehdi D.
|
|
2013
|
19 |
11 |
p. 4797-4804
|
article
|
| 47 |
The study of interactions between DNA and PcrA DNA helicase by using targeted molecular dynamic simulations
|
Wang, Hao
|
|
2013
|
19 |
11 |
p. 4997-5006
|
article
|
| 48 |
The use of supramolecular structures as protein ligands
|
Stopa, Barbara
|
|
2013
|
19 |
11 |
p. 4731-4740
|
article
|
| 49 |
Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study
|
Gao, Xionghou
|
|
2013
|
19 |
11 |
p. 4789-4795
|
article
|
Journal description