Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 1

Results: 42

Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2903-y

By:

Chang, H. H.;
Cao, R. X.;
Yang, C. C.;
Wei, W. L.;
Pang, X. Y.;
Qiao, Y.

Publication type:

Article

A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-016-2911-6

By:

Ji, Xiangfei;
An, Zhuanzhuan;
Yang, Xiaofeng

Publication type:

Article

Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2906-8

By:

Schilling, Roman;
Fink, Rainer H. A.;
Fischer, Wolfgang B.

Publication type:

Article

Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicals.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2905-9

By:

Yan, Liu;
Wenliang, Wang;
Zhongwen, Liu;
Hongjiang, Ren

Publication type:

Article

Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2904-x

By:

Méndez-Bermúdez, Jose G.;
Dominguez, Hector

Publication type:

Article

Computational benchmark for calculation of silane and siloxane thermochemistry.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2900-1

By:

Cypryk, Marek;
Gostyński, Bartłomiej

Publication type:

Article

Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2897-5

By:

Tang, Hsin-Chieh;
Chang, Pei-Chun;
Chen, Yu-Chian

Publication type:

Article

On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2889-5

By:

Rouhi, S.;
Alizadeh, Y.;
Ansari, R.

Publication type:

Article

The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2888-6

By:

Sredojević, Dušan N.;
Petrović, Predrag V.;
Janjić, Goran V.;
Brothers, Edward N.;
Hall, Michael B.;
Zarić, Snežana D.

Publication type:

Article

Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2887-7

By:

Huang, Shuang;
Yang, Bao-Zhu;
Jiang, Xing-Fang;
Ren, Ai-Min

Publication type:

Article

Theoretical studies of the role of C-terminal cysteines in the process of S-nitrosylation of human Src kinases.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 23, doi. 10.1007/s00894-015-2892-x

By:

Andre, Fernanda R.;
dos Santos, Paloma Freire;
Rando, Daniela G.

Publication type:

Article

Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 15, doi. 10.1007/s00894-015-2885-9

By:

Xiaorui Liu;
Chengzhi Huang;
Wei Shen;
Rongxing He;
Ming Li

Publication type:

Article

The effect of Li doping on the nonlinear optical properties of [2.2] paracyclophane.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 21, doi. 10.1007/s00894-015-2879-7

By:

Gang Sun;
Duan, Xi-Xin;
Liu, Chun-Guang

Publication type:

Article

Structural signatures of DRD4 mutants revealed using molecular dynamics simulations: Implications for drug targeting.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 14, doi. 10.1007/s00894-015-2868-x

By:

Jatana, Nidhi;
Thukral, Lipi;
Latha, N.

Publication type:

Article

Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 28, doi. 10.1007/s00894-015-2898-4

By:

Valderrama, Alejandro;
Reynoso, Radamés;
Gómez, Raúl W.;
Marquina, Vivianne

Publication type:

Article

Solvation of the morpholinium cation in acetonitrile. Effect of an anion.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 26, doi. 10.1007/s00894-015-2896-6

By:

Chaban, Vitaly V.;
Andreeva, Nadezhda A.

Publication type:

Article

Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 9, doi. 10.1007/s00894-015-2877-9

By:

Wen Qian;
Weibin Zhang;
Hehou Zong;
Guofang Gao;
Yang Zhou;
Chaoyang Zhang

Publication type:

Article

Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 22, doi. 10.1007/s00894-015-2894-8

By:

Welch, William R. W.;
Piri, Mohammad

Publication type:

Article

Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 8, doi. 10.1007/s00894-015-2870-3

By:

Ren, Xue-Feng;
Kang, Guo-Jun;
He, Qiong-Qiong

Publication type:

Article

Periodic density functional theory study of the high-pressure behavior of crystalline L-serine-L-ascorbic acid.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 19, doi. 10.1007/s00894-015-2890-z

By:

Limin Chen;
Chunsheng Liu;
Henan Fang;
Qiyun Xie;
Chengkai Kong;
Guanghan Ji;
Ziyue Xiang

Publication type:

Article

Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 16, doi. 10.1007/s00894-015-2884-x

By:

Dehui Chang;
Qiaoqiao Yang;
Meng Li;
Ran Fang

Publication type:

Article

On the properties of Se · · · N interaction: the analysis of substituent effects by energy decomposition and orbital interaction.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 29, doi. 10.1007/s00894-015-2901-0

By:

Fangfang Zhou;
Ruirui Liu;
Jia Tang;
Ping Li;
Yahui Cui;
Houyu Zhang

Publication type:

Article

Molecular assembly of lethal factor enzyme and pre-pore heptameric protective antigen in early stage of translocation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 7, doi. 10.1007/s00894-015-2878-8

By:

Alisaraie, Laleh;
Rouiller, Isabelle

Publication type:

Article

Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 10, doi. 10.1007/s00894-015-2882-z

By:

Ming-Xiu Liu;
Hong-Ying Zhuo;
Qing-Zhong Li;
Wen-Zuo Li;
Jian-Bo Cheng

Publication type:

Article

Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 25, doi. 10.1007/s00894-015-2893-9

By:

Inostroza, Natalia;
Mendizabal, Fernando;
Arratia-Pérez, Ramiro;
Carlos Orellana;
Linares-Flores, Cristian

Publication type:

Article

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 42, doi. 10.1007/s00894-015-2902-z

By:

Buczek, Aneta;
Kupka, Teobald;
Broda, Małgorzata A.;
Żyła, Adriana

Publication type:

Article

The sphere-in-contact model of carbon materials.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 40, doi. 10.1007/s00894-015-2895-7

By:

Zeinalipour-Yazdi, Constantinos D.;
Pullman, David P.;
A. Catlow, C. Richard

Publication type:

Article

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 31, doi. 10.1007/s00894-015-2883-y

By:

Vosmeer, C. Ruben;
Kooi, Derk P.;
Capoferri, Luigi;
Terpstra, Margreet M.;
Vermeulen, Nico P. E.;
Geerke, Daan P.

Publication type:

Article

How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 27, doi. 10.1007/s00894-015-2899-3

By:

Song, Yao-Dong;
Wu, Li-Ming;
Chen, Qiao-Ling;
Liu, Fa-Kun;
Tang, Xiao-Wen

Publication type:

Article

Evidence supporting a critical contribution of intrinsically disordered regions to the biochemical behavior of full-length human HP1γ.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 12, doi. 10.1007/s00894-015-2874-z

By:

Velez, Gabriel;
Lin, Marisa;
Christensen, Trace;
Faubion, William A.;
Lomberk, Gwen;
Urrutia, Raul

Publication type:

Article

Empirical correction for PM7 band gaps of transition-metal oxides.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 24, doi. 10.1007/s00894-015-2891-y

By:

Xiang Liu;
Karl Sohlberg

Publication type:

Article

DFT investigation on dihydrogen-bonded amine-borane complexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 17, doi. 10.1007/s00894-015-2886-8

By:

Shihai Yan;
Hongmei Zou;
Wukui Kang;
Lixiang Sun

Publication type:

Article

Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 20, doi. 10.1007/s00894-015-2881-0

By:

Kulczycka-Mierzejewska, Katarzyna;
Trylska, Joanna;
Sadlej, Joanna

Publication type:

Article

An insight into the interaction of L-proline with the transition metal cations Fe2+, Co2+, Ni2+: a gas phase theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 11, doi. 10.1007/s00894-015-2865-0

By:

Khalili, Behzad

Publication type:

Article

Active site binding modes of inhibitors of Staphylococcus aureus mevalonate diphosphate decarboxylase from docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 13, doi. 10.1007/s00894-015-2873-0

By:

Addo, James K.;
Skaff, D. Andrew;
Miziorko, Henry M.

Publication type:

Article

A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 18, doi. 10.1007/s00894-015-2861-4

By:

Melissen, Sigismund T. A. G.;
Tognetti, Vincent;
Dupas, Georges;
Jouanneau, Julien;
Lê, Guillaume;
Joubert, Laurent

Publication type:

Article

Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2871-2

By:

Liu, H.;
Fang, C.;
Fang, Y.;
Zhou, Y.;
Ge, H.;
Zhu, F.;
Sun, P.;
Miao, J.

Publication type:

Article

Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFHP∙∙∙NH (X = F, Cl, CN, NC, OH, and NO) complexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2872-1

By:

Zhao, Qiang

Publication type:

Article

Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2875-y

By:

Tou, Weng;
Chang, Kun-Lung;
Chang, Tung-Ti;
Lee, Cheng-Chun;
Chen, Calvin

Publication type:

Article

Substituent effects on the properties of the hemi-bonded complexes (XHP···NHY) (X, Y=H, F, Cl, Br, NH, CH, OH).

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2876-x

By:

Ji, Li;
Li, An;
Li, Zhuo;
Ge, Zhi

Publication type:

Article

DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2880-1

By:

Ignatyev, Igor;
Montejo, Manuel;
Rodriguez Ortega, Pilar;
Kochina, Tatiana;
López González, Juan

Publication type:

Article

A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation-molecule complexes, XCH-N (X = O, S).

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 1, p. 1, doi. 10.1007/s00894-015-2866-z

By:

Begum, Samiyara;
Subramanian, Ranga

Publication type:

Article