Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 4

Results: 32

The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2946-8

By:

Muhammad, Shabbir;
Al-Sehemi, Abdullah G.;
Irfan, Ahmad;
Chaudhry, Aijaz R.;
Gharni, Hamid;
AlFaify, S.;
Shkir, Mohd;
Asiri, Abdullah M.

Publication type:

Article

A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2967-3

By:

Ren, Fu-de;
Cao, Duan-lin;
Shi, Wen-jing;
Gao, Hong-fei

Publication type:

Article

A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2966-4

By:

Ren, Fu-de;
Cao, Duan-lin;
Shi, Wen-jing

Publication type:

Article

Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2963-7

By:

Wu, Chaofu

Publication type:

Article

The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO2 and propargylic alcohols.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2959-3

By:

Yan, Zhi-E;
Huo, Rui-Ping;
Guo, Li-hui;
Zhang, Xiang

Publication type:

Article

A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2968-2

By:

Zheng, Yan-Zhen;
Zhou, Yu;
Liang, Qin;
Chen, Da-Fu;
Guo, Rui

Publication type:

Article

Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2944-x

By:

Hui, Wen-Qi;
Cheng, Qi;
Liu, Tian-Yu;
Ouyang, Qin

Publication type:

Article

A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2961-9

By:

de Souza, Gabriel L. C.;
de Oliveira, Leonardo M. F.;
Vicari, Rafael G.;
Brown, Alex

Publication type:

Article

Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain–FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 89, doi. 10.1007/s00894-016-2941-0

By:

Yang, Hongyi;
Song, Yuhua

Publication type:

Article

PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 72, doi. 10.1007/s00894-016-2933-0

By:

Chatterjee, Piyali;
Basu, Subhadip;
Zubek, Julian;
Kundu, Mahantapas;
Nasipuri, Mita;
Plewczynski, Dariusz

Publication type:

Article

Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2960-x

By:

Lee, Juho;
Kwon, Inchan;
Jang, Seung Soon;
Cho, Art E.

Publication type:

Article

Theoretical prediction of complexes with a sulfur–carbon triple bond: SCX2+, SCXF+, and SCXF2 (X = Be, Mg, Ca)

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2938-8

By:

Guo, Chen;
Hou, Na;
Wang, Chong

Publication type:

Article

Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2958-4

By:

Su, Ji-Guo;
Han, Xiao-Ming;
Zhao, Shu-Xin;
Hou, Yan-Xue;
Li, Xing-Yuan;
Qi, Li-Sheng;
Wang, Ji-Hua

Publication type:

Article

KRAKENX: software for the generation of alignment-independent 3D descriptors.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2957-5

By:

Venkatraman, Vishwesh;
Alsberg, Bjørn Kåre

Publication type:

Article

N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2954-8

By:

Rostami, Zahra;
Soleymanabadi, Hamed

Publication type:

Article

Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2952-x

By:

Cao, Ran

Publication type:

Article

Theoretical study of the effect of N-oxides on the performances of energetic compounds.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2951-y

By:

Lai, Wei-peng;
Lian, Peng;
Ge, Zhong-xue;
Liu, Ying-zhe;
Yu, Tao;
Lv, Jian

Publication type:

Article

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2950-z

By:

López-Carballeira, Diego;
Ruipérez, Fernando

Publication type:

Article

Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2947-7

By:

Xi, Yanyan;
Chen, Bili;
Lin, Xufeng;
Wang, Chuangye;
Fu, Hui

Publication type:

Article

Hydrogen bonded and stacked geometries of the temozolomide dimer.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2934-z

By:

Kasende, Okuma Emile;
Muya, Jules Tshishimbi;
de Paul N. Nziko, Vincent;
Scheiner, Steve

Publication type:

Article

Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2945-9

By:

Meetei, Potshangbam Angamba;
Rathore, R. S.;
Prabhu, N. Prakash;
Vindal, Vaibhav

Publication type:

Article

Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 80, doi. 10.1007/s00894-016-2949-5

By:

Alzahrani, Khalid A. H.;
Deeth, Robert J.

Publication type:

Article

Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2942-z

By:

Kossovich, Elena L.;
Safonov, Roman A.

Publication type:

Article

Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2940-1

By:

Ilizaliturri-Flores, Ian;
Correa-Basurto, José;
Bello, Martiniano;
Rosas-Trigueros, Jorge L.;
Zamora-López, Beatriz;
Benítez-Cardoza, Claudia G.;
Zamorano-Carrillo, Absalom

Publication type:

Article

Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 84, doi. 10.1007/s00894-016-2953-9

By:

Qingzhu Liu;
Ling Qiu;
Yang Wang;
Gaochao Lv;
Guiqing Liu;
Shanshan Wang;
Jianguo Lin

Publication type:

Article

Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 86, doi. 10.1007/s00894-016-2936-x

By:

Zamani, Mehdi;
Shafiee, Mehdi;
Keshavarz, Mohammad Hossein

Publication type:

Article

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 85, doi. 10.1007/s00894-016-2937-9

By:

Rungnim, Chompoonut;
Chanajaree, Rungroj;
Rungrotmongkol, Thanyada;
Hannongbua, Supot;
Kungwan, Nawee;
Wolschann, Peter;
Karpfen, Alfred;
Parasuk, Vudhichai

Publication type:

Article

Density functional study of H2Omolecule adsorption on α-U(001) surface.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 88, doi. 10.1007/s00894-016-2956-6

By:

Shanqisong Huang;
Xiu-Lin Zeng;
Feng-Qi Zhao;
Xuehai Ju

Publication type:

Article

Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 81, doi. 10.1007/s00894-016-2948-6

By:

Saima, Bibi;
Khan, Afsar;
Nisa, Riffat Un;
Mahmood, Tariq;
Ayub, Khurshid

Publication type:

Article

Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 87, doi. 10.1007/s00894-016-2955-7

By:

Nowiak, Grzegorz;
Skurski, Piotr;
Anusiewicz, Iwona

Publication type:

Article

Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 82, doi. 10.1007/s00894-016-2939-7

By:

Azamat, Jafar;
Khataee, Alireza;
Woo Joo, Sang

Publication type:

Article

Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2935-y

By:

Singh, Puneet;
Joseph, Josmi;
Goyal, Sukriti;
Grover, Abhinav;
Shukla, Pratyoosh

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 4

The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy.

A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon.

A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field.

Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations.

The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO<sub>2</sub> and propargylic alcohols.

A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water.

Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator.

A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols.

Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain–FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study.

PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach.

Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling.

Theoretical prediction of complexes with a sulfur–carbon triple bond: SCX<sup>2+</sup>, SCXF<sup>+</sup>, and SCXF<sub>2</sub> (X = Be, Mg, Ca)

Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model.

KRAKENX: software for the generation of alignment-independent 3D descriptors.

N–H bond cleavage of ammonia on graphene-like B<sub>36</sub> borophene: DFT studies.

Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor.

Theoretical study of the effect of N-oxides on the performances of energetic compounds.

Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.

Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support.

Hydrogen bonded and stacked geometries of the temozolomide dimer.

Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development.

Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.

Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale.

Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study.

Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study.

Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene.

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

Density functional study of H<sub>2</sub>Omolecule adsorption on α-U(001) surface.

Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions.

Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.

Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.

Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation.