| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes
|
Yang, Baozhu
|
|
2011
|
18 |
6 |
p. 2543-2551
|
article
|
| 2 |
Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA
|
Carra, Claudio
|
|
2011
|
18 |
6 |
p. 2761-2783
|
article
|
| 3 |
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages
|
Beheshtian, Javad
|
|
2011
|
18 |
6 |
p. 2653-2658
|
article
|
| 4 |
Aminoglycoside induced nephrotoxicity: molecular modeling studies of calreticulin-gentamicin complex
|
Hariprasad, Gururao
|
|
2011
|
18 |
6 |
p. 2645-2652
|
article
|
| 5 |
An ONIOM investigation on anion recognition of alkali–metal complexes with diurea calix[4]arene receptor
|
Chanapiwat, Pornpan
|
|
2011
|
18 |
6 |
p. 2613-2620
|
article
|
| 6 |
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron density
|
Sarkar, Ananda
|
|
2011
|
18 |
6 |
p. 2621-2631
|
article
|
| 7 |
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors – the importance of group frontier electron density
|
Sarkar, Ananda
|
|
|
18 |
6 |
p. 2621-2631
|
article
|
| 8 |
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
|
Wang, Congzhi
|
|
2011
|
18 |
6 |
p. 2387-2398
|
article
|
| 9 |
Aromatic character of heptafulvene and its complexes with halogen atoms
|
Krygowski, Tadeusz M.
|
|
2011
|
18 |
6 |
p. 2453-2460
|
article
|
| 10 |
A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors
|
Tang, Chunlei
|
|
2011
|
18 |
6 |
p. 2795-2804
|
article
|
| 11 |
Chemical functionalization of graphene via aryne cycloaddition: a theoretical study
|
Zhao, Jing-xiang
|
|
2011
|
18 |
6 |
p. 2861-2868
|
article
|
| 12 |
Comparative homology modeling of pyruvate dehydrogenase kinase isozymes from Xenopus tropicalis reveals structural basis for their subfunctionalization
|
Tokmakov, Alexander A.
|
|
2011
|
18 |
6 |
p. 2567-2576
|
article
|
| 13 |
Computational investigation of a new ion-pair receptor for calix[4]pyrrole
|
Xia, Yong
|
|
2011
|
18 |
6 |
p. 2291-2299
|
article
|
| 14 |
Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27
|
Bung, Navneet
|
|
2011
|
18 |
6 |
p. 2823-2829
|
article
|
| 15 |
Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study
|
Lobayan, Rosana M.
|
|
2011
|
18 |
6 |
p. 2577-2588
|
article
|
| 16 |
Conserved water-mediated H-bonding dynamics of catalytic His159 and Asp158: insight into a possible acid–base coupled mechanism in plant thiol protease
|
Nandi, Tapas K.
|
|
2011
|
18 |
6 |
p. 2633-2644
|
article
|
| 17 |
Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane
|
Zhang, Jian-ying
|
|
2011
|
18 |
6 |
p. 2369-2376
|
article
|
| 18 |
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials
|
Georgieva, Ivelina
|
|
2011
|
18 |
6 |
p. 2409-2422
|
article
|
| 19 |
Dimensionality reduction in computational demarcation of protein tertiary structures
|
Joshi, Rajani R.
|
|
2011
|
18 |
6 |
p. 2741-2754
|
article
|
| 20 |
Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin
|
Fuzo, Carlos A.
|
|
2011
|
18 |
6 |
p. 2785-2794
|
article
|
| 21 |
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
|
Buczek, Aneta
|
|
2011
|
18 |
6 |
p. 2471-2478
|
article
|
| 22 |
Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulations
|
Wang, Jing-Fang
|
|
2011
|
18 |
6 |
p. 2717-2725
|
article
|
| 23 |
Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation
|
Shi, Rongwei
|
|
2011
|
18 |
6 |
p. 2599-2611
|
article
|
| 24 |
Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulations
|
Bermúdez-Lugo, Jorge Antonio
|
|
2011
|
18 |
6 |
p. 2301-2310
|
article
|
| 25 |
First-principles molecular dynamics simulations of the H2O / Cu(111) interface
|
Nadler, Roger
|
|
2011
|
18 |
6 |
p. 2433-2442
|
article
|
| 26 |
First-principles study of energetic complexes (II): (5-cyanotetrazolato-N2) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues
|
Shang, Jing
|
|
2011
|
18 |
6 |
p. 2855-2860
|
article
|
| 27 |
Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism
|
Yu, Xiaozhen
|
|
2011
|
18 |
6 |
p. 2869-2883
|
article
|
| 28 |
Harmonic force field for nitro compounds
|
Bellido, Edson P.
|
|
2011
|
18 |
6 |
p. 2805-2811
|
article
|
| 29 |
Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies
|
Zeifman, Alexey A.
|
|
2011
|
18 |
6 |
p. 2553-2566
|
article
|
| 30 |
Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosy
|
Shanmugam, Anusuya
|
|
2011
|
18 |
6 |
p. 2659-2672
|
article
|
| 31 |
How to simulate affinities for host–guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers
|
Durmaz, Vedat
|
|
2011
|
18 |
6 |
p. 2399-2408
|
article
|
| 32 |
Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations
|
Kalamse, Vijayanand
|
|
2011
|
18 |
6 |
p. 2423-2431
|
article
|
| 33 |
Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and docking
|
Di Marino, Daniele
|
|
2011
|
18 |
6 |
p. 2377-2386
|
article
|
| 34 |
Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blends
|
Gai, Jing-Gang
|
|
2011
|
18 |
6 |
p. 2501-2512
|
article
|
| 35 |
Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study
|
Mahdizadeh, Sayyed Jalil
|
|
2011
|
18 |
6 |
p. 2699-2708
|
article
|
| 36 |
Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1
|
Khlebnikov, Andrei I.
|
|
2011
|
18 |
6 |
p. 2831-2843
|
article
|
| 37 |
Molecular dynamics simulation studies of betulinic acid with human serum albumin
|
Malleda, Chandramouli
|
|
2011
|
18 |
6 |
p. 2589-2597
|
article
|
| 38 |
Molecular mechanics modeling of azobenzene-based photoswitches
|
Duchstein, Patrick
|
|
2011
|
18 |
6 |
p. 2479-2482
|
article
|
| 39 |
Molecular modeling of temperature dependence of solubility parameters for amorphous polymers
|
Chen, Xianping
|
|
2011
|
18 |
6 |
p. 2333-2341
|
article
|
| 40 |
Molecular simulation of water removal from simple gases with zeolite NaA
|
Csányi, Éva
|
|
2011
|
18 |
6 |
p. 2349-2356
|
article
|
| 41 |
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?
|
Lamsabhi, Al Mokhtar
|
|
2011
|
18 |
6 |
p. 2813-2821
|
article
|
| 42 |
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity
|
Yadav, Dharmendra Kumar
|
|
2011
|
18 |
6 |
p. 2513-2525
|
article
|
| 43 |
Polarization-induced σ-holes and hydrogen bonding
|
Hennemann, Matthias
|
|
2011
|
18 |
6 |
p. 2461-2469
|
article
|
| 44 |
Predicting functional residues of the Solanum lycopersicum aspartic protease inhibitor (SLAPI) by combining sequence and structural analysis with molecular docking
|
Guerra, Yasel
|
|
2011
|
18 |
6 |
p. 2673-2687
|
article
|
| 45 |
Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles
|
Wahab, Hilal S.
|
|
2011
|
18 |
6 |
p. 2709-2716
|
article
|
| 46 |
Quantum mechanical studies of lincosamides
|
Kulczycka-Mierzejewska, Katarzyna
|
|
2011
|
18 |
6 |
p. 2727-2740
|
article
|
| 47 |
Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study
|
Abdel Halim, Wael Salah
|
|
2011
|
18 |
6 |
p. 2493-2500
|
article
|
| 48 |
Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model
|
Liao, Ming-Liang
|
|
2011
|
18 |
6 |
p. 2321-2331
|
article
|
| 49 |
Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b′]dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2 bridge: semi-empirical and DFT study
|
Banjo, Semire
|
|
2011
|
18 |
6 |
p. 2755-2760
|
article
|
| 50 |
Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamics
|
Li, Qinfan
|
|
2011
|
18 |
6 |
p. 2279-2289
|
article
|
| 51 |
Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations
|
Tokarský, Jonáš
|
|
2011
|
18 |
6 |
p. 2689-2698
|
article
|
| 52 |
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation
|
Wei, Lu
|
|
2011
|
18 |
6 |
p. 2483-2491
|
article
|
| 53 |
The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study
|
Beheshtian, Javad
|
|
2011
|
18 |
6 |
p. 2343-2348
|
article
|
| 54 |
The importance of secondary structure in determining CO2-protein binding patterns
|
Drummond, Michael L.
|
|
2011
|
18 |
6 |
p. 2527-2541
|
article
|
| 55 |
Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
|
Oliveira, Boaz G.
|
|
2011
|
18 |
6 |
p. 2845-2854
|
article
|
| 56 |
Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives—new biological fluorescent probes
|
Sun, Ying
|
|
2011
|
18 |
6 |
p. 2357-2367
|
article
|
| 57 |
Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring
|
Zhao, GuoZheng
|
|
2011
|
18 |
6 |
p. 2443-2451
|
article
|
| 58 |
The structure, properties, and nature of unconventional π halogen bond in the complexes of Al42- and halohydrocarbons
|
Li, Ran
|
|
2011
|
18 |
6 |
p. 2311-2319
|
article
|
Journal description