Racemization and transesterification of alkyl hydrogeno-phenylphosphinates.

abstract：:Odorant binding proteins (OBPs) are important in insect olfactory recognition. These proteins bind specifically to insect semiochemicals and induce their seeking, mating, and alarm behaviors. Molecular docking and molecular dynamics simulations were performed to provide computational insight into the interaction mode ...

journal_title：Journal of molecular modeling

authors： Wang S,Sun Y,Du S,Qin Y,Duan H,Yang X

更新日期：2016-06-01 00:00:00

abstract：:The heats of formation (HOFs), electronic structure, energetic properties, and thermal stabilities for a series of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole derivatives with different substituents and substitution positions and numbers of nitrogen atoms in the nitrobenzene rings were studied using the DFT-B3LYP...

journal_title：Journal of molecular modeling

authors： Wu Q,Pan Y,Zhu W,Xiao H

更新日期：2013-04-01 00:00:00

abstract：:Although there are a multitude of aromaticity indexes, only a few have a widespread usage. All famous aromaticity indexes are limited: HOMA and FLU are reference-dependent; ELF is π-bond-dependent; PDI is structurally dependent and NICS is ring size dependent. These limitations stimulate the continuous search for bett...

journal_title：Journal of molecular modeling

authors： Firme CL,Araújo DM

更新日期：2017-09-01 00:00:00

abstract：:The cold shock protein from the hyperthermophile Thermotoga maritima (Tm-Csp) exhibits significantly higher thermostability than its homologue from the thermophile Bacillus caldolyticus (Bc-Csp). Experimental studies have shown that the electrostatic interactions unique to Tm-Csp are responsible for improving its ther...

journal_title：Journal of molecular modeling

authors： Su JG,Han XM,Zhao SX,Hou YX,Li XY,Qi LS,Wang JH

更新日期：2016-04-01 00:00:00

abstract：:Understanding the structure and properties at the electrolyte-electrode interface is vital for the rational design of the supercapacitors or other electrochemical devices. In this work, we explored the influence of interlayer spacing of the MoS2 electrode on the interfacial structure and electrical properties of sodiu...

journal_title：Journal of molecular modeling

authors： Wang M,Wang Y,Li M,Wang S,He H

更新日期：2021-01-18 00:00:00

abstract：:Ab initio and molecular simulation methods were used in calculations of the neutral individual betulin molecule, and molecular simulations were used to optimize the betulin molecule immersed in various amounts of water. Individual betulin was optimized in different force fields to find the one exhibiting best agreemen...

journal_title：Journal of molecular modeling

authors： Pospíšil M,Kovář P,Vácha R,Svoboda M

更新日期：2012-01-01 00:00:00

abstract：:Although molecularly targeted therapy with imatinib has improved treatments of chronic myeloid leukemia (CML), clinical resistance gradually develops in patients with accelerated or blast phase CML. The inability of imatinib to cure CML suggests that inactivation of BCR-ABL kinase activity alone is not sufficient to c...

journal_title：Journal of molecular modeling

authors： Shao S,Yu R,Yu Y,Li Y

更新日期：2014-08-01 00:00:00

abstract：:Beta-lactamase (ampC) in general causes the onset of antibiotic resistance in pathogenic bacteria against the β-lactam antibiotics. Morganella morganii which belongs to the Proteae tribe of the Enterobacteriaceae family is a Gram-negative bacillus. Gram-negative bacteria are the key problematic agents among the human ...

journal_title：Journal of molecular modeling

authors： Alazmi M

更新日期：2020-07-07 00:00:00

abstract：:We report thermodynamic, geometric, and electronic parameters for the interaction between neutral ligands and the [Hg(H2O)]2+ dication, using the B3LYP/6-311 + G(d,p) approach. Gibbs free energies for the interaction were employed to rank the affinity order of the several neutral ligands. To identify the parameters th...

journal_title：Journal of molecular modeling

authors： da Silva VHM,de Mesquita Carneiro JW,da Costa LM,Ferreira GB

更新日期：2020-05-20 00:00:00

abstract：:xCT is a sodium-independent amino acid antiporter that imports L-cystine and exports L-glutamate in a 1:1 ratio. It is a component of heterodimeric amino acid transporter system Xc- working at the cross-roads of maintaining neurological processes and regulating antioxidant defense. The transporter has 12 transmembrane...

journal_title：Journal of molecular modeling

authors： Sharma M,Anirudh CR

更新日期：2019-11-09 00:00:00

abstract：:The CFIm25 subunit of the heterotetrameric cleavage factor Im (CFIm) is a critical factor in the formation of the poly(A) tail at mRNA 3' end, regulating the recruitment of polyadenylation factors, poly(A) site selection, and cleavage/polyadenylation reactions. We previously reported the homologous protein (EhCFIm25) ...

journal_title：Journal of molecular modeling

authors： Ospina-Villa JD,García-Contreras J,Rosas-Trigueros JL,Ramírez-Moreno E,López-Camarillo C,Zamora-López B,Marchat LA,Zamorano-Carrillo A

更新日期：2018-07-12 00:00:00

abstract：:Ab initio (MP2) and DFT (B3LYP) calculations, using the cc-pVTZ and aug-cc-pVTZ basis sets, have been performed to characterize some stationary points on the ground state potential energy surface of the title molecules. Several properties as, for instance, relative energies, the barriers for NO rotation around the NN ...

journal_title：Journal of molecular modeling

authors： do Monte SA,de Andrade RB,Ventura E,de Santana SR

更新日期：2012-01-01 00:00:00

abstract：:Paracetamol is a relatively safe analgesia/antipyretic drug without the risks of addiction, dependence, tolerance, and withdrawal when used alone. However, when administrated in an opioid/paracetamol combination product, which often contains a large quantity of paracetamol, it can be potentially dangerous due to the r...

journal_title：Journal of molecular modeling

authors： Wang Y,Lin W,Wu N,He X,Wang J,Feng Z,Xie XQ

更新日期：2018-08-18 00:00:00

abstract：:Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy conversion efficiency in PECs. However, finding new semiconductors with appro...

journal_title：Journal of molecular modeling

authors： Uğur Ş,Akbudak S,Kushwaha AK,Bayrak G

更新日期：2020-05-15 00:00:00

abstract：:In recent years, it has become clear that the neuronal nicotinic acetylcholine receptor (nAChR) is a valid target in the treatment of a variety of diseases, including Alzheimer's disease, anxiety, and nicotine addiction. As with most membrane proteins, information on the three-dimensional (3D) structure of nAChR is li...

journal_title：Journal of molecular modeling

authors： Bisson WH,Westera G,Schubiger PA,Scapozza L

更新日期：2008-10-01 00:00:00

abstract：:In this paper, we assessed the quantum mechanical level of theory for prediction of linear and nonlinear optical (NLO) properties of push-pull organic molecules. The electric dipole moment (μ), mean polarizability ([Symbol: see text]α[Symbol: see text]) and total static first hyperpolarizability (βt) were calculated f...

journal_title：Journal of molecular modeling

authors： Paschoal D,Santos HF

更新日期：2013-05-01 00:00:00

abstract：:Periodic DFT method has been firstly used to calculate the bulk structure, electronic structure, electrical transferring and thermodynamic properties of crystalline 5-azido-1H-tetrazole (HCN₇) and its four different salts. The anion CN₇(-) was included in all of the salts such as ammonium 5-azidotetrazolate ([NH₄](+)[...

journal_title：Journal of molecular modeling

authors： Wang K,Zhang J,Shang J,Zhang T

更新日期：2013-06-01 00:00:00

abstract：:Amino acid sequence alignments of the transcriptional regulator AfeR, which is involved in type 1 quorum sensing (QS) in Acidithiobacillus ferrooxidans bacteria, with other acyl homoserine lactone (AHL)-dependent QS regulators, revealed the presence of strictly or highly conserved residues located in the active site o...

journal_title：Journal of molecular modeling

authors： Soulère L,Guiliani N,Queneau Y,Jerez CA,Doutheau A

更新日期：2008-07-01 00:00:00

abstract：:The structure and electronic properties of the complexes formed by the interaction of imidazole and pyrazole with different BeXH(BeX2) (X = H, Me, F, Cl) derivatives have been investigated via B3LYP/6-311+G(3df,2p)//B3LYP/6-31+G(d,p) calculations. The formation of these azole:BeXH(BeX2) complexes is accompanied by a d...

journal_title：Journal of molecular modeling

authors： Mó O,Yáñez M,Alkorta I,Elguero J

更新日期：2013-10-01 00:00:00

abstract：:High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X (2)A″, 1 (2)A', 2 (2)A', 2 (2)A″ states of S(2)Cl; X (1)A', 1 (3)A″, 1 (1)A″, 1 (3)A' states of S(2)Cl(+); X (1)A', 1 (3)A', (1)A″ states of S(2)Cl(-),...

journal_title：Journal of molecular modeling

authors： Czernek J,Zivný O

更新日期：2012-09-01 00:00:00

abstract：:Cystic fibrosis (CF), the most common lethal genetic disease among Caucasians, is caused by mutations in cystic fibrosis transmembrane conductance regulator (CFTR). CFTR's main role is to transport chloride ions across epithelial cell membranes. It also regulates many cell functions. However, the exact role of CFTR in...

journal_title：Journal of molecular modeling

authors： Siwiak M,Edelman A,Zielenkiewicz P

更新日期：2012-01-01 00:00:00

abstract：:The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (...

journal_title：Journal of molecular modeling

authors： Gupta DC,Bhat IH

更新日期：2013-12-01 00:00:00

abstract：:We have performed a multivariate logistic regression analysis to establish a statistical correlation between the structural properties of water molecules in the binding site of a free protein crystal structure, with the probability of observing the water molecules in the same location in the crystal structure of the l...

journal_title：Journal of molecular modeling

authors： García-Sosa AT,Mancera RL,Dean PM

更新日期：2003-06-01 00:00:00

abstract：:Antiamoebin I (AAM-I) and zervamicin II (Zrv-IIB) are peptaibols that exert antibiotic activity through the insertion/disruption of cell membranes. In this study, we investigated how the folding of these peptaibols are affected when some of their native residues are replaced with proline analogues and asymmetrical D-α...

journal_title：Journal of molecular modeling

authors： Castro TG,Micaêlo NM,Melle-Franco M

更新日期：2017-10-16 00:00:00

abstract：:The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT fu...

journal_title：Journal of molecular modeling

authors： Beheshtian J,Bagheri Z,Kamfiroozi M,Ahmadi A

更新日期：2012-06-01 00:00:00

abstract：:The total energies, growth patterns, equilibrium geometries, relative stabilities, hardnesses, intramolecular charge transfer, and magnetic moments of HoSi n (n = 12-20) clusters have been reexamined theoretically using two different density functional schemes in combination with relativistic small-core Stuttgart effe...

journal_title：Journal of molecular modeling

authors： Hou L,Yang J,Liu Y

更新日期：2016-08-01 00:00:00

abstract：:Three-dimensional pharmacophore models of human adenosine receptor A(₂A) antagonists were developed based on 23 diverse compounds selected from a large number of A(₂A) antagonists. The best pharmacophore model, Hypo1, contained five features: one hydrogen bond donor , three hydrophobic points and one ring aromatic. It...

journal_title：Journal of molecular modeling

authors： Xu Z,Cheng F,Da C,Liu G,Tang Y

更新日期：2010-12-01 00:00:00

abstract：:In this study, eight oxytocin (OT) antagonists were subjected to conformational analysis. By means of simulated annealing, 2,000 structures were generated to sample the conformational space. The preferred main-chain and side-chain dihedral angles, intramolecular H-bond interactions (types 1<--4 and 1<--3), and seconda...

journal_title：Journal of molecular modeling

authors： Jójárt B,Márki A

更新日期：2006-09-01 00:00:00

abstract：:4'-substituted neutral/protonated furfurylidenanilines and trans-styrylfurans are able to exist in two different conformations related to the rotation around the furan ring-bridge double bond. In this work, the equilibrium geometry and the corresponding rotational barrier of the benzene ring for each furan derivative ...

journal_title：Journal of molecular modeling

authors： Santos-Carballal D,Suardíaz R,Crespo-Otero R,González L,Pérez CS

更新日期：2013-10-01 00:00:00

abstract：:To determine the kinase inhibitory potential of natural products that could be utilized in lung cancer therapy in the near future, a pharmacophore-based activity profiling protocol using parallel pharmacophore-based virtual screening of ZINC-a natural product database-was employed. The work presented here is based on ...

journal_title：Journal of molecular modeling

authors： Singh PK,Silakari O

更新日期：2018-10-20 00:00:00