| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of mechanism of forming a spiro-heterocyclic ring compound with Si and Ge between dimethylsilylene germylidene (Me2Si = Ge:) and acetone
|
Lu, Xiuhui
|
|
2012
|
18 |
9 |
p. 4209-4215
|
artikel
|
| 2 |
Active components of frequently used β-blockers from the aspect of computational study
|
Armaković, Stevan
|
|
2012
|
18 |
9 |
p. 4491-4501
|
artikel
|
| 3 |
Analyzing of expression of novel polypeptide complexes consisting of Shiga toxin B subunit and Adherence Fimbriae of Escherichia coli based on in silico modeling
|
Noroozian, Zeinab
|
|
2012
|
18 |
9 |
p. 4131-4139
|
artikel
|
| 4 |
A novel dimerization interface of cyclic nucleotide binding domain, which is disrupted in presence of cAMP: implications for CNG channels gating
|
Gushchin, Ivan Y.
|
|
2012
|
18 |
9 |
p. 4053-4060
|
artikel
|
| 5 |
Antifungal effect of 4-arylthiosemicarbazides against Candida species. Search for molecular basis of antifungal activity of thiosemicarbazide derivatives
|
Siwek, Agata
|
|
2012
|
18 |
9 |
p. 4159-4170
|
artikel
|
| 6 |
A rotary nano ion pump: a molecular dynamics study
|
Lohrasebi, A.
|
|
2012
|
18 |
9 |
p. 4191-4197
|
artikel
|
| 7 |
Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A2B adenosine receptor
|
Mansourian, Mahboubeh
|
|
2012
|
18 |
9 |
p. 4309-4324
|
artikel
|
| 8 |
CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase
|
Santos-Filho, Osvaldo A.
|
|
2012
|
18 |
9 |
p. 4061-4072
|
artikel
|
| 9 |
Density functional theory calculations on the thermodynamic properties of polynitrosoprismanes
|
Chi, Weijie
|
|
2012
|
18 |
9 |
p. 4557-4563
|
artikel
|
| 10 |
DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines
|
Raczyńska, Ewa D.
|
|
2012
|
18 |
9 |
p. 4367-4380
|
artikel
|
| 11 |
DFT study of the interaction between the conjugated fluorescein and dabcyl system, using fluorescene quenching method
|
Alvarado-González, Mónica
|
|
2012
|
18 |
9 |
p. 4113-4120
|
artikel
|
| 12 |
Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube
|
Baei, Mohammad T.
|
|
2012
|
18 |
9 |
p. 4477-4489
|
artikel
|
| 13 |
Erratum to: A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies
|
Ramos, Javier
|
|
2012
|
18 |
9 |
p. 4565
|
artikel
|
| 14 |
Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM
|
Mitra, Sivaprasad
|
|
2012
|
18 |
9 |
p. 4225-4237
|
artikel
|
| 15 |
Exploring the substructural space of indole-3-carboxamide derivatives binding to renin: a novel active-site spatial partitioning approach
|
Jing, Tao
|
|
2012
|
18 |
9 |
p. 4417-4426
|
artikel
|
| 16 |
Fast learning optimized prediction methodology (FLOPRED) for protein secondary structure prediction
|
Saraswathi, S.
|
|
2012
|
18 |
9 |
p. 4275-4289
|
artikel
|
| 17 |
FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols
|
Bohari, Mohammed H.
|
|
2012
|
18 |
9 |
p. 4263-4274
|
artikel
|
| 18 |
Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function
|
Kaczor, Agnieszka A.
|
|
2012
|
18 |
9 |
p. 4465-4475
|
artikel
|
| 19 |
Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ {\text{X}}:(1)0_g^{ + } $$, A′:(1)2u, A:(1)1u, $$ {\text{B}}\prime :(1)0_u^{ - } $$ and $$ {\text{B}}:(1)0_u^{ + } $$ states of molecular chlorine
|
Machado, Daniel F. S.
|
|
2012
|
18 |
9 |
p. 4343-4348
|
artikel
|
| 20 |
Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening
|
Li, Cui
|
|
2012
|
18 |
9 |
p. 4033-4042
|
artikel
|
| 21 |
Induced chirality in fisetin upon binding to serum albumin: experimental circular dichroism and TDDFT calculations
|
Matei, Iulia
|
|
2012
|
18 |
9 |
p. 4381-4387
|
artikel
|
| 22 |
In silico and in vivo studies of an Arabidopsis thaliana gene, ACR2, putatively involved in arsenic accumulation in plants
|
Nahar, Noor
|
|
2012
|
18 |
9 |
p. 4249-4262
|
artikel
|
| 23 |
In silico identification and characterization of 1-aminocyclopropane-1-carboxylate deaminase from Phytophthora sojae
|
Singh, Nidhi
|
|
2012
|
18 |
9 |
p. 4101-4111
|
artikel
|
| 24 |
Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands
|
Moreira da Costa, Leonardo
|
|
2012
|
18 |
9 |
p. 4389-4396
|
artikel
|
| 25 |
Interaction of wild type, G68R and L125M isoforms of the arylamine-N-acetyltransferase from Mycobacterium tuberculosis with isoniazid: a computational study on a new possible mechanism of resistance
|
Ramos, Ricardo Martins
|
|
2012
|
18 |
9 |
p. 4013-4024
|
artikel
|
| 26 |
Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators
|
Mueller, Ralf
|
|
2012
|
18 |
9 |
p. 4437-4446
|
artikel
|
| 27 |
Lead compound design for TPR/COX dual inhibition
|
Krishna, Abhay
|
|
2012
|
18 |
9 |
p. 4397-4408
|
artikel
|
| 28 |
Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face
|
Chen, Chunyu
|
|
2012
|
18 |
9 |
p. 4007-4012
|
artikel
|
| 29 |
Molecular design of modified polyacrylamide for the salt tolerance
|
Yao, Lin
|
|
2012
|
18 |
9 |
p. 4529-4545
|
artikel
|
| 30 |
Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations
|
Pereira, Elen Gomes
|
|
2012
|
18 |
9 |
p. 4333-4341
|
artikel
|
| 31 |
Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study
|
Pan, Dabo
|
|
2012
|
18 |
9 |
p. 4355-4366
|
artikel
|
| 32 |
Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study
|
Pan, Dabo
|
|
|
18 |
9 |
p. 4355-4366
|
artikel
|
| 33 |
Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching
|
Li, Yuanzuo
|
|
2012
|
18 |
9 |
p. 4141-4149
|
artikel
|
| 34 |
Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent
|
Çırak, Çağrı
|
|
2012
|
18 |
9 |
p. 4453-4464
|
artikel
|
| 35 |
NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P –semiconductors
|
Baei, Mohammad T.
|
|
2012
|
18 |
9 |
p. 4427-4436
|
artikel
|
| 36 |
Probing the structure of Leishmania major DHFR TS and structure based virtual screening of peptide library for the identification of anti-leishmanial leads
|
Rajasekaran, Rajalakshmi
|
|
2012
|
18 |
9 |
p. 4089-4100
|
artikel
|
| 37 |
Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells
|
Irfan, Ahmad
|
|
2012
|
18 |
9 |
p. 4199-4207
|
artikel
|
| 38 |
Rational design of a nitrite reductase based on myoglobin: a molecular modeling and dynamics simulation study
|
Lin, Ying-Wu
|
|
2012
|
18 |
9 |
p. 4409-4415
|
artikel
|
| 39 |
Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach
|
Martínez-Araya, Jorge Ignacio
|
|
2012
|
18 |
9 |
p. 4299-4307
|
artikel
|
| 40 |
“Russian doll” complexes of [n]cycloparaphenylenes: a theoretical study
|
Fomine, Serguei
|
|
2012
|
18 |
9 |
p. 4025-4032
|
artikel
|
| 41 |
Selectivity of labeled bromoethylamine for protein alkylation
|
Marincean, Simona
|
|
2012
|
18 |
9 |
p. 4547-4556
|
artikel
|
| 42 |
Solvent effect on cation–π interactions with Al3+
|
Larrucea, Julen
|
|
2012
|
18 |
9 |
p. 4349-4354
|
artikel
|
| 43 |
Stochastic simulation of structural properties of natively unfolded and denatured proteins
|
Curcó, David
|
|
2012
|
18 |
9 |
p. 4503-4516
|
artikel
|
| 44 |
Structure and energetics of small iron clusters
|
Cervantes-Salguero, Keitel
|
|
2012
|
18 |
9 |
p. 4043-4052
|
artikel
|
| 45 |
Structures, energies and bonding in neutral and charged Li microclusters
|
Yepes, Diana
|
|
2012
|
18 |
9 |
p. 4171-4189
|
artikel
|
| 46 |
Substituent effects on the properties of fluorene-thieno[3,4-b]pyrazine derivatives for light-emitting applications
|
Wang, Yanling
|
|
2012
|
18 |
9 |
p. 4291-4298
|
artikel
|
| 47 |
Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH2P and FH2As complexes
|
An, Xiu-Lin
|
|
2012
|
18 |
9 |
p. 4325-4332
|
artikel
|
| 48 |
The basic antioxidant structure for flavonoid derivatives
|
Mendes, Anna P. S.
|
|
2012
|
18 |
9 |
p. 4073-4080
|
artikel
|
| 49 |
Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes
|
Chi, Weijie
|
|
2012
|
18 |
9 |
p. 4217-4223
|
artikel
|
| 50 |
Theoretical studies on the kinetics and mechanism of the gas-phase reactions of CHF2OCHF2 with OH radicals
|
Chandra, Asit K.
|
|
2012
|
18 |
9 |
p. 4239-4247
|
artikel
|
| 51 |
Theoretical study of the interaction between 5-methylcytosine and acrylamide
|
Na, Bo
|
|
2012
|
18 |
9 |
p. 4447-4452
|
artikel
|
| 52 |
The quantum chemical study of the electronic states of S2Cl and its monovalent ions
|
Czernek, Jiří
|
|
2012
|
18 |
9 |
p. 4151-4157
|
artikel
|
| 53 |
The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs
|
Al-Fahemi, Jabir H.
|
|
2012
|
18 |
9 |
p. 4121-4129
|
artikel
|
| 54 |
Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations
|
Zhang, Yan
|
|
2012
|
18 |
9 |
p. 4517-4527
|
artikel
|
| 55 |
XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations
|
Campos, Cesar T.
|
|
2012
|
18 |
9 |
p. 4081-4088
|
artikel
|
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