Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 7

Results: 57

Partly saturated polyacene structures: a theoretical study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2284-7

By:

El Khatib, Muammar;
Evangelisti, Stefano;
Leininger, Thierry;
Bendazzoli, Gian

Publication type:

Article

A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2240-6

By:

Krah, Tim;
Ben Amor, Nadia;
Maynau, Daniel;
Berger, J.;
Robert, Vincent

Publication type:

Article

Improved hybrid optimization algorithm for 3D protein structure prediction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2289-2

By:

Zhou, Changjun;
Hou, Caixia;
Wei, Xiaopeng;
Zhang, Qiang

Publication type:

Article

Modeling bacterial quorum sensing in open and closed environments: potential discrepancies between agar plate and culture flask experiments.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2248-y

By:

Bihary, Dóra;
Tóth, Marietta;
Kerényi, Ádám;
Venturi, Vittorio;
Pongor, Sándor

Publication type:

Article

Theoretical studies on degradation mechanism for OH-initiated reactions with diuron in water system.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2280-y

By:

Ren, Xiaohua;
Cui, Zhaojie;
Sun, Youmin

Publication type:

Article

An innovative synergistic grid approach to the computational study of protein aggregation mechanisms.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2226-4

By:

Faginas-Lago, Noelia;
Albertí, Margarita;
Costantini, Alessandro;
Laganà, Antonio;
Lombardi, Andrea;
Pacifici, Leonardo

Publication type:

Article

Understanding electrostatic and steric requirements related to hypertensive action of AT antagonists using molecular modeling techniques.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2231-7

By:

C. Silva, Danielle;
Maltarollo, Vinicius;
Lima, Emmanuela;
Weber, Karen;
Honorio, Kathia

Publication type:

Article

Complexity measure and quantum shape-phase transitions in the two-dimensional limit of the vibron model.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2237-1

By:

Romera, Elvira;
Calixto, Manuel;
Nagy, Ágnes

Publication type:

Article

The low-lying electronic states of ReB.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2285-6

By:

Borin, Antonio;
Gobbo, João;
Castro, César

Publication type:

Article

Theoretical study on the reaction mechanism of carbaryl with OH radicals.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2288-3

By:

Sun, Shengmin;
Zhang, Kun;
Lu, Yang;
Wang, Aihua;
Zhang, Hui

Publication type:

Article

A comparison of various optimization algorithms of protein-ligand docking programs by fitness accuracy.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2251-3

By:

Guo, Liyong;
Yan, Zhiqiang;
Zheng, Xiliang;
Hu, Liang;
Yang, Yongliang;
Wang, Jin

Publication type:

Article

Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2256-y

By:

Zielinski, François;
Popelier, Paul

Publication type:

Article

Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2260-2

By:

Taioli, Simone

Publication type:

Article

Substituent effects on molecular properties of dicarba- closo-dodecarborane derivatives.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2275-8

By:

Junqueira, Georgia;
Sato, Fernando

Publication type:

Article

Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2276-7

By:

Cysewski, Piotr

Publication type:

Article

DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)CS) (n = 3-8).

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2295-4

By:

Benmensour, Mohamed;
Djennane-Bousmaha, Sema;
Boucekkine, Abdou

Publication type:

Article

Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2296-3

By:

Wang, Lei;
Li, Ningning;
Xiao, Shiyan;
Liang, Haojun

Publication type:

Article

Alternative analytical forms to model diatomic systems based on the deformed exponential function.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2297-2

By:

Fonsêca, José;
Oliveira, Heibbe;
Cunha, Wiliam;
Gargano, Ricardo

Publication type:

Article

Structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2323-4

By:

Hajiheidari, Farideh;
Abbasian, Hamed;
Mohammadi, Mahnaz

Publication type:

Article

Rovibrational energy and spectroscopic constant calculations of CH ⋯ CH, CH ⋯ H O, CH ⋯ CHF, and H O ⋯ CHF dimers.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2298-1

By:

Cunha, Wiliam;
Gargano, Ricardo;
Garcia, Edgardo;
Politi, José;
Albernaz, Alessandra;
Martins, João

Publication type:

Article

Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2316-3

By:

Glossman-Mitnik, Daniel

Publication type:

Article

Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh, Rh, Rh ; n = 10-13].

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2299-0

By:

Mora, M.;
Mora-Ramirez, M.

Publication type:

Article

A detailed reactive cross section study of X + Li → Li + LiX, with X = H, D, T, and Mu.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2315-4

By:

Cunha, Wiliam;
Leal, Luciano;
Cunha, Thiago;
Silva, Geraldo;
Martins, João;
Gargano, Ricardo

Publication type:

Article

Industrial applications of in silico ADMET.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2322-5

By:

Beck, Bernd;
Geppert, Tim

Publication type:

Article

Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2324-3

By:

Kumar, Anish;
Ramanathan, K.

Publication type:

Article

Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2309-2

By:

Li, Hai-Bin;
Zhang, Jian-Zhao;
Zhang, Ji;
Wu, Yong;
Duan, Yi-Ai;
Su, Zhong-Min;
Geng, Yun

Publication type:

Article

Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2314-5

By:

Li, Qing;
Huang, Xiaoqiang;
Zhu, Yushan

Publication type:

Article

Potential energy function information from quantum phase shift using the variable phase method.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2317-2

By:

Lemes, Nelson;
Braga, João;
Alves, Márcio;
Costa, Éderson

Publication type:

Article

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2325-2

By:

López-Chávez, Ernesto;
Peña-Castañeda, Yésica;
Portilla-Maldonado, L.;
Guzmán-Pantoja, Javier;
Martínez-Magadán, José;
Oviedo-Roa, Raúl;
Landa Castillo-Alvarado, Fray;
Cruz-Torres, Armando

Publication type:

Article

Indigo adsorption on a silicate surface: a theoretical density functional study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2318-1

By:

Iuga, Cristina;
Sainz-Díaz, C.;
Ortíz, Elba;
Vivier-Bunge, Annik

Publication type:

Article

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2319-0

By:

Kamsri, Pharit;
Punkvang, Auradee;
Saparpakorn, Patchareenart;
Hannongbua, Supa;
Irle, Stephan;
Pungpo, Pornpan

Publication type:

Article

Interdomain communication in the endonuclease/motor subunit of type I restriction-modification enzyme EcoR124I.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2334-1

By:

Sinha, Dhiraj;
Shamayeva, Katsiaryna;
Ramasubramani, Vyas;
Řeha, David;
Bialevich, Vitali;
Khabiri, Morteza;
Guzanová, Alena;
Milbar, Niv;
Weiserová, Marie;
Csefalvay, Eva;
Carey, Jannette;
Ettrich, Rüdiger

Publication type:

Article

Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2320-7

By:

Sánchez, Marina;
Prosmiti, Rita;
Delgado-Barrio, Gerardo

Publication type:

Article

Testing the sensitivities of noncognate inhibitors to varicella zoster virus thymidine kinase: implications for postherpetic neuralgia therapy with existing agents.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2321-6

By:

Yang, Lianjuan;
Mo, Xiaohui;
Yang, Hong;
Dai, Hejun;
Tan, Fei

Publication type:

Article

In silico identification, structural characterization, and phylogenetic analysis of MdesDEF-2: a novel defensin from the Hessian fly, Mayetiola destructor.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2339-9

By:

Porto, William;
Fensterseifer, Guilherme;
Franco, Octavio

Publication type:

Article

Homology modeling and protein engineering of alkane monooxygenase in Burkholderia thailandensis MSMB121: in silico insights.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2340-3

By:

Jain, Chakresh;
Gupta, Money;
Prasad, Yamuna;
Wadhwa, Gulshan;
Sharma, Sanjeev

Publication type:

Article

Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2326-1

By:

Chen, Gang;
Shi, Wenyan;
Xia, Mingzhu;
Lei, Wu;
Wang, Fengyun;
Gong, Xuedong

Publication type:

Article

Theoretical studies of separation of cis-trans isomers using dinuclear (Cu- and Zn-based) cryptates.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2328-z

By:

Bandaru, Sateesh;
English, Niall;
MacElroy, J.

Publication type:

Article

Biomimetic polymers of plant cutin: an approach from molecular modeling.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2329-y

By:

San-Miguel, Miguel;
Oviedo, Jaime;
Heredia-Guerrero, Jose;
Heredia, Antonio;
Benitez, Jose

Publication type:

Article

Binding-competent states for L-arginine in E. coli arginine repressor apoprotein.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2330-5

By:

Pandey, Saurabh;
Řeha, David;
Zayats, Vasilina;
Melichercik, Milan;
Carey, Jannette;
Ettrich, Rüdiger

Publication type:

Article

Core-valence correlation effects on IR calculations: the BF and BCl cases.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2333-2

By:

Richter, Wagner;
Silva, Arnaldo;
Vidal, Luciano;
Vazquez, Pedro;
Bruns, Roy

Publication type:

Article

EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2331-4

By:

Hennemann, Matthias;
Clark, Timothy

Publication type:

Article

Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2332-3

By:

Galembeck, Sérgio;
Bickelhaupt, F.;
Fonseca Guerra, Célia;
Galembeck, Eduardo

Publication type:

Article

Influence of different free radicals on scavenging potency of gallic acid.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2345-y

By:

Đorović, Jelena;
Marković, Jasmina;
Stepanić, Višnja;
Begović, Nebojša;
Amić, Dragan;
Marković, Zoran

Publication type:

Article

Hydrogen bonding analysis of phosphoric acid- N, N-dimethylformamide mixtures.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2349-7

By:

Fedorova, Irina;
Safonova, Liubov;
Kiselev, Michael

Publication type:

Article

Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2350-1

By:

Ge, Ni-Na;
Wei, Yong-Kai;
Zhao, Feng;
Chen, Xiang-Rong;
Ji, Guang-Fu

Publication type:

Article

The mechanistic study of the hydroxyl radical reaction with trans-2-chlorovinyldichloroarsine.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2335-0

By:

Zhang, Wanqiao;
Guo, Xiaodi;
Zhang, Yunju;
Wang, Fang;
Shi, Haijie;
Zhang, Jingping;
Wang, Rongshun;
Tang, Shuwei;
Wang, Haitao;
Sun, Hao

Publication type:

Article

A DFT study on the adsorption of benzodiazepines to vermiculite surfaces.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2336-z

By:

Carvalho, A.;
Dordio, A.;
Ramalho, J.

Publication type:

Article

Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2337-y

By:

Alfaro, Rogelio;
Gomez-Sandoval, Zeferino;
Mammino, Liliana

Publication type:

Article

A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na⋯benzonitrile⋯HO ternary complex.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2341-2

By:

Zhao, Guang-ming;
Liu, Yu-cun;
Shi, Wen-jing;
Chai, Tao;
Ren, Fu-de

Publication type:

Article