Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 9

Results: 37

Two-dimensional boron nitride structures functionalization: first principles studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3100-3

By:

Ponce-Pérez, R.;
Cocoletzi, Gregorio H.;
Takeuchi, Noboru

Publication type:

Article

Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3099-5

By:

Li, Jianzong;
Liu, Wei;
Luo, Hao;
Bao, Jinku

Publication type:

Article

Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3098-6

By:

Maia, Pollyanna P.;
de Sousa, Sara Maria R.;
De Almeida, Wagner B.;
Guimarães, Luciana;
Nascimento, Clebio S. Jr.

Publication type:

Article

Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3097-7

By:

Costa, Alexandre;
Silva, Adilson Luís Pereira;
Viana, Rommel Bezerra;
Tanaka, Auro Atsushi;
Varela, Jaldyr de Jesus Gomes Jr

Publication type:

Article

Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3096-8

By:

Wood, Irene;
Pickholz, Mónica

Publication type:

Article

Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3095-9

By:

Khan, Mohd Imran;
Gupta, Ashish Kumar;
Kumar, Domada Ratna;
Kumar, Manoj;
Ethayathulla, Abdul Samarth;
Hariprasad, Gururao

Publication type:

Article

A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3094-x

By:

Varnali, Tereza

Publication type:

Article

Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3093-y

By:

Wang, Ning;
Peng, Jinhua;
Pang, Aimin;
Hu, Jianjiang;
He, Tieshan

Publication type:

Article

Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3092-z

By:

Fossépré, Mathieu;
Leherte, Laurence;
Laaksonen, Aatto;
Vercauteren, Daniel P.

Publication type:

Article

Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3091-0

By:

Sakhteman, Amirhossein;
Khoddami, Minasadat;
Negahdaripour, Manica;
Mehdizadeh, Arash;
Tatar, Mohsen;
Ghasemi, Younes

Publication type:

Article

Force-field parameters for beryllium complexes in amorphous layers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3090-1

By:

Emelyanova, Svetlana;
Chashchikhin, Vladimir;
Bagaturyants, Alexander

Publication type:

Article

Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3089-7

By:

Lan, Wenbo;
Gao, Sha;
Lin, Ying-Wu;
Liao, Lifu;
Wang, Xiaofeng;
Nie, Changming

Publication type:

Article

De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3088-8

By:

Liu, Yi-zhou;
Wang, Xiao-li;
Wang, Xin-ying;
Yu, Ri-lei;
Liu, Dong-qing;
Kang, Cong-min

Publication type:

Article

Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3087-9

By:

Kancheva, Pavlina B.;
Delchev, Vassil B.

Publication type:

Article

Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3086-x

By:

Canales, M.;
Ramírez-de-Arellano, J. M.;
Magana, L. F.

Publication type:

Article

A Monte Carlo–quantum mechanics study of a solvatochromic π* probe.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3083-0

By:

Domínguez, Moisés;
Rezende, Marcos Caroli

Publication type:

Article

Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3080-3

By:

Valiev, R. R.;
Minaev, B. F.

Publication type:

Article

Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3079-9

By:

Bañuelos-Hernandez, Angel E.;
García-Gutiérrez, Hugo A.;
Fragoso-Serrano, Mabel;
Mendoza-Espinoza, José Alberto

Publication type:

Article

In silico studies of the interaction between BRN2 protein and MORE DNA.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3078-x

By:

do Vale Coelho, Ivan Evangelista;
Arruda, Denise Costa;
Taranto, Alex Gutterres

Publication type:

Article

Theoretical study on the oligomerization mechanisms of bihydroxysilicone.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3077-y

By:

Cheng, Xueli;
Zhao, Yanyun

Publication type:

Article

DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3076-z

By:

Zhang, Jian;
Ren, Shuqing

Publication type:

Article

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3075-0

By:

Kroutil, Ondřej;
Minofar, Babak;
Kabeláč, Martin

Publication type:

Article

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3074-1

By:

Reinhardt, Clorice R.;
Jaglinski, Tanner C.;
Kastenschmidt, Ashly M.;
Song, Eun H.;
Gross, Adam K.;
Krause, Alyssa J.;
Gollmar, Jonathan M.;
Meise, Kristin J.;
Stenerson, Zachary S.;
Weibel, Tyler J.;
Dison, Andrew;
Finnegan, Mackenzie R.;
Griesi, Daniel S.;
Heltne, Michael D.;
Hughes, Tom G.;
Hunt, Connor D.;
Jansen, Kayla A.;
Xiong, Adam H.;
Hati, Sanchita;
Bhattacharyya, Sudeep

Publication type:

Article

Photoinduced hydrogen-bonding dynamics.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3073-2

By:

Chu, Tian-shu;
Xu, Jinmei

Publication type:

Article

H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3072-3

By:

Sun, Xiongfei;
Peng, Xing;
Xu, Xianglan;
Jin, Hua;
Wang, Hongming;
Wang, Xiang

Publication type:

Article

Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3070-5

By:

Petelski, Andre N.;
Peruchena, Nelida M.;
Sosa, Gladis L.

Publication type:

Article

A theoretical study on monoatomic BN nanochains and nanorings.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3069-y

By:

Rizi, Rouhollah Namazi;
Noei, Maziar

Publication type:

Article

Fibpredictor: a computational method for rapid prediction of amyloid fibril structures.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3066-1

By:

Tabatabaei Ghomi, Hamed;
Topp, Elizabeth M.;
Lill, Markus A.

Publication type:

Article

In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3064-3

By:

Sharma, Drista;
Soni, Rani;
Patel, Sachin;
Joshi, Deepti;
Bhatt, Tarun Kumar

Publication type:

Article

Effect of electric charging on the velocity of water flow in CNT.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3071-4

By:

Abbasi, Hossein;
Karimian, S.

Publication type:

Article

Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3059-0

By:

Zhou, Yang;
Li, Yixue;
Qian, Wen;
He, Bi

Publication type:

Article

Theoretical insight into the interaction between SnX2 (X=H, F, Cl, Br, I) and benzene.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 208, doi. 10.1007/s00894-016-3053-6

By:

Matczak, Piotr

Publication type:

Article

Formation of β-cyclodextrin complexes in an anhydrous environment.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 207, doi. 10.1007/s00894-016-3061-6

By:

Sifaoui, Hocine;
Modarressi, Ali;
Magri, Pierre;
Stachowicz-Kuśnierz, Anna;
Korchowiec, Jacek;
Rogalski, Marek

Publication type:

Article

On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 219, doi. 10.1007/s00894-016-3085-y

By:

Oruganti, Baswanth;
Durbeej, Bo

Publication type:

Article

Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111).

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3068-z

By:

Lang, Xiufeng;
Liang, Yanhong;
Liu, Siyan;
Zhao, Shanshan;
Lau, Woon-Ming

Publication type:

Article

The dopamine D2 receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3065-2

By:

Kaczor, Agnieszka A.;
Jörg, Manuela;
Capuano, Ben

Publication type:

Article

Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider ( Loxosceles intermedia) venom glands.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3067-0

By:

Meissner, Gabriel;
Resende Lara, Pedro;
Scott, Luis;
Braz, Antônio;
Chaves-Moreira, Daniele;
Matsubara, Fernando;
Soares, Eduardo;
Trevisan-Silva, Dilza;
Gremski, Luiza;
Veiga, Silvio.;
Chaim, Olga

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 9

Two-dimensional boron nitride structures functionalization: first principles studies.

Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs.

Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin.

Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes.

Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations.

Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease.

A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation.

Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation.

Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.

Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies.

Force-field parameters for beryllium complexes in amorphous layers.

Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine.

De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach.

Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine.

Interaction of a Ti-doped semi-fullerene (TiC<sub>30</sub>) with molecules of CO and CO<sub>2</sub>.

A Monte Carlo–quantum mechanics study of a solvatochromic π* probe.

Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.

Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods.

In silico studies of the interaction between BRN2 protein and MORE DNA.

Theoretical study on the oligomerization mechanisms of bihydroxysilicone.

DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers.

Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study.

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

Photoinduced hydrogen-bonding dynamics.

H<sub>2</sub> adsorption and dissociation on PdO(101) films supported on rutile TiO<sub>2</sub> (110) facet: elucidating the support effect by DFT calculations.

Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study.

A theoretical study on monoatomic BN nanochains and nanorings.

Fibpredictor: a computational method for rapid prediction of amyloid fibril structures.

In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials.

Effect of electric charging on the velocity of water flow in CNT.

Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles.

Theoretical insight into the interaction between SnX<sub>2</sub> (X=H, F, Cl, Br, I) and benzene.

Formation of β-cyclodextrin complexes in an anhydrous environment.

On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.

Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111).

The dopamine D<sub>2</sub> receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics.

Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider ( Loxosceles intermedia) venom glands.