Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 8

Results: 49

Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2327-0

By:

Zhang, Xueli;
Gong, Xuedong

Publication type:

Article

Spin-orbit splitting for inner-shell 2p states.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2355-9

By:

Rocha, Alexandre

Publication type:

Article

A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2342-1

By:

Tognetti, Vincent;
Boulangé, Agathe;
Peixoto, Philippe;
Franck, Xavier;
Joubert, Laurent

Publication type:

Article

Driving and retarding forces in a chemical reaction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2351-0

By:

Politzer, Peter;
Murray, Jane;
Yepes, Diana;
Jaque, Pablo

Publication type:

Article

Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects?

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2352-z

By:

Krygowski, Tadeusz;
Oziminski, Wojciech

Publication type:

Article

Theoretical approach to the innovative mutation of naphthalene 1,2-dioxygenase: a molecular dynamics and docking study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2354-x

By:

Librando, Vito;
Pappalardo, Matteo

Publication type:

Article

Structural insights into selective agonist actions of tamoxifen on human estrogen receptor alpha.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2338-x

By:

Chakraborty, Sandipan;
Biswas, Pradip

Publication type:

Article

Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2356-8

By:

Ośmiałowski, Borys

Publication type:

Article

Evidence supporting the existence of a NUPR1-like family of helix-loop-helix chromatin proteins related to, yet distinct from, AT hook-containing HMG proteins.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2357-7

By:

Neira, Jose;
Urrutia, Raul;
Velez, Gabriel;
Lin, Marisa;
Lomberk, Gwen;
Iovanna, Juan

Publication type:

Article

Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2359-5

By:

Miličević, Zoran;
Smith, Ana-Sunčana;
Smith, David;
Marrink, Siewert

Publication type:

Article

Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2360-z

By:

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

Publication type:

Article

Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2361-y

By:

Esquivel, Rodolfo;
Angulo, Juan;
Dehesa, Jesús;
Molina-Espíritu, Moyocoyani;
Kohout, Miroslav;
Dobado, José;
LópezRosa, Sheila;
Soriano-Correa, Catalina

Publication type:

Article

Is 1-nitro-1-triazene a high energy density material?

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2362-x

By:

Chi, Weijie;
Yan, Ting;
Li, Butong

Publication type:

Article

Hydrogen bond coupling in sodium dihydrogen triacetate.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2363-9

By:

Ahmed, Ashour;
Hilal, Rifaat;
Shibl, Mohamed

Publication type:

Article

Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2364-8

By:

Selvaraj, Chandrabose;
Singh, Sanjeev;
Sivakamavalli, Jeyachandran;
Vaseeharan, Baskaralingam;
Singh, Poonam

Publication type:

Article

Study of interaction of human serum albumin with curcumin by NMR and docking.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2365-7

By:

Singh, Durg;
Bharti, Santosh;
Roy, Raja;
Misra, Krishna;
Agarwal, Shikha

Publication type:

Article

Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2366-6

By:

Nowaczyk, Alicja;
Fijałkowski, Łukasz;
Kowiel, Marcin;
Gzella, Andrzej;
Horishny, Volodymyr;
Lesyk, Roman

Publication type:

Article

Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2368-4

By:

Pilmé, Julien;
Luppi, Eleonora;
Bergès, Jacqueline;
Houée-Lévin, Chantal;
Lande, Aurélien

Publication type:

Article

A study of the interaction between HIV-1 protease and C-symmetric inhibitors by computational methods.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2369-3

By:

Shi, Shuhua;
Hu, Guodong;
Zhang, Xiumei;
Wang, Jihua

Publication type:

Article

Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2370-x

By:

Li, Hui;
Fan, Jianfen;
Li, Rui;
Yu, Yi;
Yan, Xiliang

Publication type:

Article

Tunable electronic properties of ultra-thin boron-carbon-nitrogen heteronanotubes for various compositions.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2371-9

By:

Wang, Yue;
Huang, Gang;
Zhang, Juan;
Shao, Qingyi

Publication type:

Article

The CHPH and CHPH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2372-8

By:

Viana, Rommel;
Silva, Albérico

Publication type:

Article

Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2373-7

By:

Scott, Andrea;
Hill, Frances;
Burns, Elizabeth

Publication type:

Article

Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2374-6

By:

Zhang, Chao;
Jia, Yongzhong;
Jing, Yan;
Wang, Huaiyou;
Hong, Kai

Publication type:

Article

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2375-5

By:

Ferrer, Mateus;
Santana, Yuri;
Raubach, Cristiane;
Gouveia, Amanda;
Porta, Felipe;
Longo, Elson;
Sambrano, Julio

Publication type:

Article

Role of pH in structural changes for Pin1 protein: an insight from molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2376-4

By:

Wang, Yu;
Xi, Lei;
Yao, Jie;
Yang, Jiao;
Du, Lin-Fang

Publication type:

Article

Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2377-3

By:

Wu, Chaofu

Publication type:

Article

Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2378-2

By:

Soto-Rojo, Rody;
Baldenebro-López, Jesús;
Flores-Holguín, Norma;
Glossman-Mitnik, Daniel

Publication type:

Article

Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2379-1

By:

Yang, Junqing;
Gong, Xuedong;
Wang, Guixiang

Publication type:

Article

Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2380-8

By:

Choowongkomon, Kiattawee;
Aeksiri, Niran;
Songtawee, Napat;
Gleeson, M.;
Hannongbua, Supa

Publication type:

Article

Unzipping of neuronal snare protein with steered molecular dynamics occurs in three steps.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2381-7

By:

Tekpinar, Mustafa;
Zheng, Wenjun

Publication type:

Article

Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2382-6

By:

Sobrinho, Antonio;
Malbouisson, Luiz;
de Andrade, Micael;
Nascimento, Marco

Publication type:

Article

Spectroscopic and quantum mechanical investigation of N, N′-bisarylmalonamides: solvent and structural effects.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2384-4

By:

Arsovski, Violeta;
Božić, Bojan;
Mirković, Jelena;
Petrović, Slobodan;
Mijin, Dušan;
Vitnik, Vesna;
Vitnik, Željko;
Fabian, Walter

Publication type:

Article

Probing the structural and electronic properties of bimetallic chromium-gold clusters CrAu ( m + n ≤ 6): comparison with pure chromium and gold clusters.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2385-3

By:

Lu, Peng;
Liu, Guang-Hua;
Kuang, Xiao-Yu

Publication type:

Article

Methyl-methoxylpyrrolinone and flavinium nucleus binding signatures on falcipain-2 active site.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2386-2

By:

Omotuyi, Olaposi

Publication type:

Article

Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2388-0

By:

Derreumaux, P.;
Derrar, S.;
Sekkal-Rahal, M.;
Springborg, M.

Publication type:

Article

De novo tertiary structure prediction using RNA123-benchmarking and application to Macugen.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2389-z

By:

Eriksson, Emma;
Billeter, Martin;
Eriksson, Leif;
Joshi, Lokesh

Publication type:

Article

Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2390-6

By:

Chamorro, Eduardo;
Duque-Noreña, Mario;
Ruiz, Pablo;
Quijano, Jairo;
Luna, Diana;
Restrepo, Laura;
Zuluaga, Sandra

Publication type:

Article

Silver- and gold-mediated nucleobase bonding.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2391-5

By:

Acioli, Paulo;
Srinivas, Sudha

Publication type:

Article

Sodium binding to hHR and hHR - a molecular modeling study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2394-2

By:

Wittmann, Hans-Joachim;
Seifert, Roland;
Strasser, Andrea

Publication type:

Article

External electric field effects on the mechanical properties of the αβ-tubulin dimer of microtubules: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2395-1

By:

Lohrasebi, A.;
Saeidi, H.;
Mahnam, K.

Publication type:

Article

Charge localization and charge transfer in the Bebq2 monomer and dimer.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2397-z

By:

Bagaturyants, Alexander;
Safonov, Andrei

Publication type:

Article

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2398-y

By:

Spezia, Riccardo;
Jeanvoine, Yannick;
Vuilleumier, Rodolphe

Publication type:

Article

Dual-inhibitors of STAT5 and STAT3: studies from molecular docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2399-x

By:

Shao, Shengjuan;
Yu, Rilei;
Yu, Yanqing;
Li, Yanni

Publication type:

Article

Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2405-3

By:

Durães, Jussara;
Sales, Maria;
Martins, João;
Silva Filho, Demétrio;
Ceschin, Artemis

Publication type:

Article

Computational approaches for evaluating the effect of sequence variations and the intrinsically disordered C-terminal region of the Helicobacter pylori CagA protein on the interaction with tyrosine kinase Src.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2406-2

By:

Delgado, Paula;
Zamora, María;
Barrios, Andrés;
Peñaranda, Natalia;
Pilar Delgado, María;
Jaramillo, Carlos;
Bohorquez, Eliana;
Castro, Harold

Publication type:

Article

Deformation density and energy decomposition to describe interactions between (η-CH)M and highly reactive molecules CH and (CH).

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2418-y

By:

Mousavi, Masoumeh;
Pakiari, Ali

Publication type:

Article

A unified coarse-grained model of biological macromolecules based on mean-field multipole-multipole interactions.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2306-5

By:

Gołaś, Ewa;
Krupa, Paweł;
Mozolewska, Magdalena;
Wirecki, Tomasz;
Zaborowski, Bartłomiej;
Liwo, Adam;
Czaplewski, Cezary;
Jagieła, Dawid;
Makowski, Mariusz;
Niadzvedtski, Andrei;
Sieradzan, Adam;
Ślusarz, Rafał;
Baranowski, Maciej;
Ołdziej, Stanisław;
He, Yi;
Scheraga, Harold;
Yin, Yanping;
Maciejczyk, Maciej

Publication type:

Article

On the chemical behavior of C hosting HO and other isoelectronic neutral molecules.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2412-4

By:

León-Carmona, Jorge;
Galano, Annia;
Pérez-González, Adriana;
Olmo, Lourdes;
Francisco-Marquez, Misaela

Publication type:

Article