Theoretical study on the series of [Au(3)Cl (3)M (2)] complexes, with M = Li, Na, K, Rb, Cs.

abstract：:Through the B3LYP/6-311++G(d,p) calculations, theoretical studies of structural parameters, electronic properties, infrared vibration modes, and charge density topologies on the C2H4O∙∙∙HX and C2H5N∙∙∙HX (X = F or O-F) heterocylic hydrogen complexes are presented. The H-bond distances and high energies point out stron...

journal_title：Journal of molecular modeling

authors： Oliveira BG

更新日期：2015-11-01 00:00:00

abstract：:The crystal structure of the human cystatin C (hCC) dimer revealed that a stable twofold-symmetric dimer was formed via 3D domain swapping. Domain swapping with the need for near-complete unfolding has been proposed as a possible route for amyloid fibril initiation. Thus, the interesting interactions that occur betwee...

journal_title：Journal of molecular modeling

authors： He J,Xu L,Zhang S,Guan J,Shen M,Li H,Song Y

更新日期：2013-02-01 00:00:00

abstract：:The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC-NH(Y) bond (X = O, S; Y=H, CH3). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear co...

journal_title：Journal of molecular modeling

authors： Zaklika J,Komorowski L,Ordon P

更新日期：2019-04-26 00:00:00

abstract：:It is well-known that properties of poly(vinyl alcohol) (PVA) in the pure and solution states depend largely on the hydrogen bonding networks formed. In the context of molecular simulation, such networks are handled through the Coulombic interactions. Therefore, a good set of partial atom charges (PACs) for simulation...

journal_title：Journal of molecular modeling

authors： Noorjahan A,Choi P

更新日期：2015-03-01 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：:Thermotropic polyurethanes with mesogenic groups in side chains were prepared from two diisocyanates and four diols with stoichiometric ratios of reactive isocyanate (NCO) and hydroxy (OH) groups. Their thermal behavior was determined by differential scanning calorimetry. The effect of structure modifications of the d...

journal_title：Journal of molecular modeling

authors： Repáková J,Capková P,Studenovský M,Ilavský M

更新日期：2004-08-01 00:00:00

abstract：:Selective poly (ADP-ribose) polymerase (PARP)-1 inhibitor represents promising therapy against cancers with a good balance between efficacy and safety. Owing to the conserved structure between PARP-1 and PARP-2, most of the clinical and experimental drugs show equivalent inhibition against both targets. Most recently,...

journal_title：Journal of molecular modeling

authors： Cao R

更新日期：2016-04-01 00:00:00

abstract：:The mechanisms of LMnO3 (L = O-, Cl, NPH3, CH3, and Cp)-catalyzed oxidation of ethyne has been studied on the singlet and triplet hypersurfaces at the M06/6-311G(d) level of theory. For the first step, the [3 + 2] pathways to the formation of the metalla-2,5-dioxol-3-ene intermediate are kinetically and thermodynamica...

journal_title：Journal of molecular modeling

authors： Aniagyei A,Kwawu C,Harrison JJEK,Kwakye R

更新日期：2020-10-17 00:00:00

abstract：:The burial of hydrophobic amino acids in the protein core is a driving force in protein folding. The extent to which an amino acid interacts with the solvent and the protein core is naturally proportional to the surface area exposed to these environments. However, an accurate calculation of the solvent-accessible surf...

journal_title：Journal of molecular modeling

authors： Durham E,Dorr B,Woetzel N,Staritzbichler R,Meiler J

更新日期：2009-09-01 00:00:00

abstract：:This paper used numerical and experimental methods to investigate the mechanical properties of amorphous NiAl alloys during the nanoindentation process. A simulation was performed using the many-body tight-binding potential method. Temperature, plastic deformation, elastic recovery, and hardness were evaluated. The ex...

journal_title：Journal of molecular modeling

authors： Wang CH,Fang TH,Cheng PC,Chiang CC,Chao KC

更新日期：2015-06-01 00:00:00

abstract：:Tautomerism in monomers/dimers and association of 2,5-dihydroxy-1,8-naphthyridine was studied at the DFT level recently recommended for studies of non-covalent interactions. Studied dimers are stabilized by double and triple hydrogen-bonding. In some associates the intermolecular proton transfer may take place. Transi...

journal_title：Journal of molecular modeling

authors： Ośmiałowski B

更新日期：2012-04-01 00:00:00

abstract：:In this work, the effect of the external electric field (EF) on the drug delivery performance of peptide-based metal-organic framework (MPF) for 6-mercaptopurine (6-MP) drug is investigated by means of the molecular dynamics (MD) simulations. It is found that the strength interaction of drug molecule with MPF is decre...

journal_title：Journal of molecular modeling

authors： Shahabi M,Raissi H

更新日期：2019-09-06 00:00:00

abstract：:Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined. ...

journal_title：Journal of molecular modeling

authors： Wedler HB,Pemberton RP,Lounnas V,Vriend G,Tantillo DJ,Wang SC

更新日期：2015-05-01 00:00:00

abstract：:The structural features, spectroscopic properties, and interaction energies of the linear proton-bound complexes of OCH(+) and its sulfur analog SCH(+) with N2 were investigated using the high-level ab initio methods MP2 and CCSD(T) as well as density functional theory with the aug-cc-pVXZ (X = D, T) basis sets. The r...

journal_title：Journal of molecular modeling

authors： Begum S,Subramanian R

更新日期：2016-01-01 00:00:00

abstract：:The stratum corneum, the outer layer of the epidermis, serves as a protective barrier to isolate the skin from the external environment. Keratinocyte transglutaminase 1 (TGase 1) catalyzes amide crosslinking between glutamine and lysine residues on precursor proteins forming the impermeable layers of the epidermal cel...

journal_title：Journal of molecular modeling

authors： Boeshans KM,Mueser TC,Ahvazi B

更新日期：2007-01-01 00:00:00

abstract：:The aquatic leech, Theromyzon tessulatum, secretes a proteinaceous cocoon with extraordinary physical properties (e.g., proteolytic, thermal resiliency). The deduced amino acid sequence of a major protein (Tcp-Theromyzon cocoon protein) from the T. tessulatum cocoon wall has been used to model the endogenous structure...

journal_title：Journal of molecular modeling

authors： Mason TA,McIlroy PJ,Shain DH

更新日期：2006-09-01 00:00:00

abstract：:5-Nitro-3-trinitromethyl-1H-1,2,4-triazole (NTMT, A) and its substituted derivatives A-CH3, A-OCH3, A-NH2, A-OH, A-NO2, and A-ONO2 were studied using density functional theory (DFT). For all of the molecules except for A-ONO2, the C-NO2 bond in the trinitromethyl group was found to be the weakest, and no transition st...

journal_title：Journal of molecular modeling

authors： Zhang X,Gong X

更新日期：2015-02-01 00:00:00

abstract：:Using molecular dynamics simulations, we investigated the thermal stability and real-time denaturation of a model mini-protein in four solvents: (1) water, (2) 1-ethyl-3-methylimidazolium alaninate [EMIM][ALA] (5 mol% in water), (3) methioninate [EMIM][MET] (5 mol% in water), and (4) tryptophanate [EMIM][TRP] (5 mol% ...

journal_title：Journal of molecular modeling

authors： Chevrot G,Fileti EE,Chaban VV

更新日期：2016-11-01 00:00:00

abstract：:The biological toxicity of uranyl ion (UO (2) (2+) ) lies in interacting with proteins and disrupting their native functions. The structural and functional consequences of UO (2) (2+) interacting with cytochrome b (5) (cyt b (5)), a small membrane heme protein, and its heme axial ligand His39Ser variant, cyt b (5) H39...

journal_title：Journal of molecular modeling

authors： Wan D,Liao LF,Zhao MM,Wu ML,Wu YM,Lin YW

更新日期：2012-03-01 00:00:00

abstract：:The mechanism and kinetics of 2,2,3,3,3-pentafluoropropanol (CF₃CF₂CH₂OH) reaction with Chlorine atom (Cl) is investigated in this work. Two hydrogen abstraction channels of the title reaction are identified. The geometries of all the stationary points in the potential energy surface are obtained at the BHandHLYP/6-31...

journal_title：Journal of molecular modeling

authors： Yu AY,Zhang HX

更新日期：2013-10-01 00:00:00

abstract：:We investigate the chemical reactivities, aromatic properties, and UV-Vis absorption spectra of four constitutional isomers of 1-butoxy-4-methoxybenzenepillar[5]arene with the DFT and TDDFT methods. These characteristics in the gas and solvent phases are discussed on the basis of electronic energy, the highest occupie...

journal_title：Journal of molecular modeling

authors： Zhang J,Ren S

更新日期：2016-09-01 00:00:00

abstract：:In the present investigation, the first hyperpolarizability of alkali and alkaline earth metal derivatives of cyclooctatetraene (COT) has been calculated using BHHLYP and CAM-B3LYP functional for 6-311++G(d,p), 6-311++G(3df,3pd), and aug-pc 2 basis sets. Introduction of Na/K atoms at the axial position of COT and Li, ...

journal_title：Journal of molecular modeling

authors： Roy RS,Mondal A,Nandi PK

更新日期：2017-03-01 00:00:00

abstract：:Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as I...

journal_title：Journal of molecular modeling

authors： Georgieva I,Danchova N,Gutzov S,Trendafilova N

更新日期：2012-06-01 00:00:00

abstract：:The intercalation process and the structure of montmorillonite intercalated with [rhodamine B]+ cations have been investigated using molecular modeling (molecular mechanics and molecular dynamics simulations), X-ray powder diffraction and IR spectroscopy. The structure of the intercalate depends strongly on the concen...

journal_title：Journal of molecular modeling

authors： Pospísil M,Capková P,Weissmannová H,Klika Z,Trchová M,Chmielová M,Weiss Z

更新日期：2003-02-01 00:00:00

abstract：:Using addition theorems for complete orthonormal sets of exponential type orbitals in the momentum representation introduced by the author, the addition theorems are established for Slater type orbitals in momentum space. With the help of these addition theorems, the general series expansion formulae in terms of the p...

journal_title：Journal of molecular modeling

authors： Guseinov II

更新日期：2005-03-01 00:00:00

abstract：:The geometric and electronic structure of tetracyanoethylene (TCNE)-aniline (donor-acceptor type) complex has been investigated in gas phase using ab initio and time dependent density functional theory calculations. Both the above calculations predict a composed structure for the complex, in which the interacting site...

journal_title：Journal of molecular modeling

authors： Manna T,Bhattacharya S

更新日期：2009-08-01 00:00:00

abstract：:A detailed study of the structural, electronic, and optical absorption properties of crystalline 1,4-dinitrofurazano[3,4-b]piperazine (DNFP) under hydrostatic pressures of 0-100 GPa was performed using periodic density functional theory. As the pressure increases, the lattice constants and cell volumes calculated by L...

journal_title：Journal of molecular modeling

authors： Wang W,Zhu W,Li J,Cheng B,Xiao H

更新日期：2013-01-01 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

abstract：:We studied the structure and dynamics of star-shaped polymers by means of coarse-grained molecular dynamics simulations and analysis of structural transitions of semi-flexible macromolecules confined in nano-channels. The conformation of star arms in narrow channels is given by the channel width, arm flexibility and n...

journal_title：Journal of molecular modeling

authors： Račko D,Cifra P

更新日期：2015-07-01 00:00:00

abstract：:G-Quadruplex and i-Motif-forming sequences in the promoter regions of several oncogenes show promise as targets for the regulation of oncogenes. In this study, molecular models were created for the c-MYC NHE-III(1) (nuclease hypersensitivity element III(1)) from two 39-base complementary sequences. The NHE modeled her...

journal_title：Journal of molecular modeling

authors： Cashman DJ,Buscaglia R,Freyer MW,Dettler J,Hurley LH,Lewis EA

更新日期：2008-02-01 00:00:00