Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 8

Results: 33

Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2745-7

By:

Li, Xinying;
Geng, Zhen-duo

Publication type:

Article

Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2734-x

By:

Chen, Fangjin;
Xie, Ting;
Yue, Yang;
Qian, Shijun;
Chao, Yapeng;
Pei, Jianfeng

Publication type:

Article

In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2723-0

By:

Tomar, Jyoti Singh

Publication type:

Article

A new exploration of the addition reaction of the silylenoid H2SiLiF with ethylene.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2753-7

By:

Mingxia Zhang;
Wenzuo Li;
Qingzhong Li;
Jianbo Cheng

Publication type:

Article

Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2741-y

By:

Shahverdi, Ahmad R.;
Mirzaie, Sako;
Rafii, Fatemeh;
Kakavand, Marjan;
Foroumadi, Alireza

Publication type:

Article

Antiradical capacity of ommochromes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2773-3

By:

Romero, Yanet;
Martínez, Ana

Publication type:

Article

The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2769-z

By:

Rezende, Marcos Caroli;
Domínguez, Moisés

Publication type:

Article

Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2768-0

By:

Anota, E. Chigo;
Tlapale, Y.;
Villanueva, M. Salazar;
Márquez, J. A. Rivera

Publication type:

Article

Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2767-1

By:

Desai, Mittal L.;
Si, Mrinal Kanti;
Lo, Rabindranath;
Ganguly, Bishwajit

Publication type:

Article

Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2761-7

By:

Jin, Ruifa

Publication type:

Article

Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2758-2

By:

Pérez-González, Adriana;
Alvarez-Idaboy, Juan Raúl;
Galano, Annia

Publication type:

Article

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2757-3

By:

Pereira, Douglas Henrique;
Rocha, Carlos Murilo Romero;
Morgon, Nelson Henrique;
Custodio, Rogério

Publication type:

Article

Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2756-4

By:

Fredj, A. Ben;
Day, G. M.

Publication type:

Article

Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2754-6

By:

Wang, Fen;
Zhu, Shuhua;
Meng, Qingxi;
Yin, Hongzong

Publication type:

Article

Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2751-9

By:

Dargent, D.;
Zins, E. L.;
Madebène, B.;
Alikhani, M. E.

Publication type:

Article

Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2750-x

By:

Chen, Sa;
Xu, Hong-Liang;
Sun, Shi-Ling;
Zhao, Liang;
Su, Zhong-Min

Publication type:

Article

Hydrogen abstraction mechanisms and reaction rates of toluene+NO3.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2749-3

By:

Ma, Yongmei;
Su, Kehe;
Zhang, Jin;
Wang, Yanli;
Wang, Xin;
Liu, Yan

Publication type:

Article

Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2748-4

By:

Wang, Tianyi;
Zheng, Chunmei;
Liu, Yan;
Gong, Xuedong;
Xia, Mingzhu

Publication type:

Article

Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2746-6

By:

Huang, Huisheng;
Li, Zhimin;
Zhang, Tonglai;
Zhang, Guoqing;
Zhang, Fulan

Publication type:

Article

The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2739-5

By:

Zhao, Li;
Zhang, Pupu;
Long, Shiyang;
Wang, Linlin;
Tian, Pu

Publication type:

Article

Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2737-7

By:

Warrier, M.;
Pahari, P.;
Chaturvedi, S.

Publication type:

Article

A density functional theory study of CO oxidation on CuO1-x(111).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2726-x

By:

Bing-Xing Yang;
Li-Ping Ye;
Hui-Jie Gu;
Jin-Hua Huang;
Hui-Ying Li;
Yong Luo

Publication type:

Article

Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2736-8

By:

Vogt-Geisse, Stefan;
Wu, Judy I-Chia;
Schleyer, Paul v. R.;
Schaefer III, Henry F.

Publication type:

Article

DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2755-5

By:

Cheng Han;
Caili Zhang;
Xinglong Liu;
Shengyi Zhuang;
Hui Huang;
Peide Han;
Xiaolei Wu

Publication type:

Article

Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2729-7

By:

Konieczny, Jan K.;
Sokalski, W. Andrzej

Publication type:

Article

Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2724-z

By:

Li, Fengxue;
Xu, Dingguo

Publication type:

Article

Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2744-8

By:

Mei Zhang;
Xueying Zhang;
Lingpeng Meng;
Qingzhong Li;
Xiaoyan Li

Publication type:

Article

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2747-5

By:

Dongmei Du;
Aiping Fu;
Mei Qin;
Zheng-Yu Zhou;
Xiao Zhu

Publication type:

Article

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2738-6

By:

Li, Wu;
Zhu, Yan-ming;
Wang, Geoff;
Wang, Yang;
Liu, Yu

Publication type:

Article

Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2743-9

By:

Chaudhry, Aijaz Rasool;
Ahmed, R.;
Irfan, Ahmad;
Shaari, A.;
Mat Isa, Ahmad Radzi;
Muhammad, Shabbir;
Al-Sehemi, Abdullah G.

Publication type:

Article

Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2762-6

By:

Morales-Quintana, Luis;
Alejandra Moya-León, María;
Herrera, Raúl

Publication type:

Article

Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2742-x

By:

Ye Tian;
Xiaoqiang Huang;
Yushan Zhu

Publication type:

Article

Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2718-x

By:

Koyambo-Konzapa, Steve;
Minguirbara, Alain;
Nsangou, Mama

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 8

Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)

Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin.

In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity.

A new exploration of the addition reaction of the silylenoid H<sub>2</sub>SiLiF with ethylene.

Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae.

Antiradical capacity of ommochromes.

The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model.

Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine.

Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.

Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells.

Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.

Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.

Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes.

Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach.

Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties.

Hydrogen abstraction mechanisms and reaction rates of toluene+NO<sub>3</sub>.

Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring.

Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives.

The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study.

Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu.

A density functional theory study of CO oxidation on CuO<sub>1-x</sub>(111).

Bonding, aromaticity, and planar tetracoordinated carbon in Si<sub>2</sub>CH<sub>2</sub> and Ge<sub>2</sub>CH<sub>2</sub>.

DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion.

Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form.

Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae.

Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment.

π-Hole interaction: a theoretical insight into the mechanism of SO<sub>2</sub> captured by [Et<sub>2</sub>NEMim][Tetz] ionic liquids.

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis.

Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy.

Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif.

Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm.

Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine.