Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 2

Results: 39

Study of the interaction between 8-azaguanine and bovine serum albumin using optical spectroscopy and molecular modeling methods.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 493, doi. 10.1007/s00894-011-1069-5

By:

Gong, Qiao-Ling;
Hu, Xin-Gen;
Fang, Guo-Yong;
Li, Xin-Hua

Publication type:

Article

Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 419, doi. 10.1007/s00894-011-1061-0

By:

Andujar, Sebastián;
Suvire, Fernando;
Berenguer, Inmaculada;
Cabedo, Nuria;
Marín, Paloma;
Moreno, Laura;
Dolores Ivorra, María;
Cortes, Diego;
Enriz, Ricardo

Publication type:

Article

Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 441, doi. 10.1007/s00894-011-1084-6

By:

Siam, Afraa;
Brancale, Andrea;
Simons, Claire

Publication type:

Article

On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 591, doi. 10.1007/s00894-011-1043-2

By:

Anota, Ernesto;
Cocoletzi, Heriberto

Publication type:

Article

A DFT study of aminonitroimidazoles.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 597, doi. 10.1007/s00894-011-1099-z

By:

Ravi, P.;
Gore, Girish;
Tewari, Surya;
Sikder, Arun

Publication type:

Article

An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 607, doi. 10.1007/s00894-011-1081-9

By:

Kuhn, Christoph

Publication type:

Article

Triethanolammonium acetate as a multifunctional ionic liquid in the palladium-catalyzed green Heck reaction.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 433, doi. 10.1007/s00894-011-1052-1

By:

Petrović, Zorica;
Marković, Svetlana;
Petrović, Vladimir;
Simijonović, Dušica

Publication type:

Article

Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 481, doi. 10.1007/s00894-011-1087-3

By:

Sharma, Smriti;
Bandyopadhyay, Pradipta

Publication type:

Article

Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 467, doi. 10.1007/s00894-011-1045-0

By:

Timmers, Luís;
Ducati, Rodrigo;
Sánchez-Quitian, Zilpa;
Basso, Luiz;
Santos, Diógenes;
Azevedo, Walter

Publication type:

Article

Geometric distortions on a three-coordinated T1 Cu site model as a potential strategy to modulate redox potential. A theoretical study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 455, doi. 10.1007/s00894-011-1063-y

By:

Vázquez-Lima, Hugo;
Guadarrama, Patricia;
Martínez-Anaya, Claudia

Publication type:

Article

In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 501, doi. 10.1007/s00894-011-1092-6

By:

Hsu, Hao-Jen;
Fischer, Wolfgang

Publication type:

Article

A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 515, doi. 10.1007/s00894-011-1093-5

By:

Ramos, Javier;
Martínez, Sonia;
Cruz, Víctor;
Martínez-Salazar, Javier

Publication type:

Article

Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 533, doi. 10.1007/s00894-011-1091-7

By:

Ohkubo, Takahiro;
Kidena, Koh;
Takimoto, Naohiko;
Ohira, Akihiro

Publication type:

Article

Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 525, doi. 10.1007/s00894-011-1088-2

By:

Somboon, Tuanjai;
Gleeson, Matthew;
Hannongbua, Supa

Publication type:

Article

Instability of C fullerene interacting with lipid bilayer.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 549, doi. 10.1007/s00894-011-1086-4

By:

Baowan, Duangkamon;
Cox, Barry;
Hill, James

Publication type:

Article

σ-Holes, π-holes and electrostatically-driven interactions.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 541, doi. 10.1007/s00894-011-1089-1

By:

Murray, Jane;
Lane, Pat;
Clark, Timothy;
Riley, Kevin;
Politzer, Peter

Publication type:

Article

Interactions between AlX (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 559, doi. 10.1007/s00894-011-1085-5

By:

Jin, Peng;
Chen, Yongsheng;
Zhang, Shengbai;
Chen, Zhongfang

Publication type:

Article

Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 611, doi. 10.1007/s00894-011-1106-4

By:

Serrato-Villegas, Lilia;
Gallo, Marco;
Delgado-Ríos, Marcos;
Romero, Maria;
Glossman-Mitnik, Daniel

Publication type:

Article

Polaron binding energy in polymers: poly[methyl(phenyl)silylene].

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 623, doi. 10.1007/s00894-011-1056-x

By:

Nožár, Juraj;
Nešpůrek, Stanislav;
Šebera, Jakub

Publication type:

Article

Multiple receptor conformation docking and dock pose clustering as tool for CoMFA and CoMSIA analysis - a case study on HIV-1 protease inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 569, doi. 10.1007/s00894-011-1048-x

By:

Sivan, Sree;
Manga, Vijjulatha

Publication type:

Article

An important factor in relation to shock-induced chemistry: resonance energy.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 583, doi. 10.1007/s00894-011-1096-2

By:

Tan, Bisheng;
Peng, Rufang;
Long, Xinping;
Li, Hongbo;
Jin, Bo;
Chu, Shijin

Publication type:

Article

Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 631, doi. 10.1007/s00894-011-1065-9

By:

Jena, Nihar

Publication type:

Article

Protein-protein docking on molecular models of Aspergillus niger RNase and human actin: novel target for anticancer therapeutics.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 653, doi. 10.1007/s00894-011-1078-4

By:

Gundampati, Ravi;
Chikati, Rajasekhar;
Kumari, Moni;
Sharma, Anurag;
Pratyush, Daliparthy;
Jagannadham, Medicherla;
Kumar, Chitta;
Debnath Das, Mira

Publication type:

Article

Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 645, doi. 10.1007/s00894-011-1112-6

By:

Xie, Hu-Jun;
Lei, Qun-Fang;
Fang, Wen-Jun

Publication type:

Article

Ab initio parameterization of YFF1, a universal force field for drug-design applications.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 663, doi. 10.1007/s00894-011-1095-3

By:

Yakovenko, Olexandr Ya;
Li, Yvonne;
Oliferenko, Alexander;
Vashchenko, Ganna;
Bdzhola, Volodymyr;
Jones, Steven

Publication type:

Article

Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 675, doi. 10.1007/s00894-011-1094-4

By:

Wei, Hsin-Yuan;
Chen, Guan-Ju;
Chen, Chih-Lun;
Lin, Thy-Hou

Publication type:

Article

Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 693, doi. 10.1007/s00894-011-1068-6

By:

Ananthula, Ravi;
Ravikumar, Muttineni;
Mahmood, S.;
Kumar, M.

Publication type:

Article

CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 709, doi. 10.1007/s00894-011-1105-5

By:

Ramesh, M.;
Bharatam, Prasad

Publication type:

Article

Signal mass and Ca kinetics in local calcium events: a modeling study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 721, doi. 10.1007/s00894-011-1104-6

By:

Baran, Irina;
Ganea, Constanta;
Ungureanu, Raluca;
Tofolean, Ioana

Publication type:

Article

Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Ni (n = 1-6) clusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 737, doi. 10.1007/s00894-011-1090-8

By:

Bandyopadhyay, Debashis

Publication type:

Article

Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 771, doi. 10.1007/s00894-011-1115-3

By:

Rajarajeswari, Muthusivarajan;
Iyakutti, Kombiah;
Kawazoe, Yoshiyuki

Publication type:

Article

Theoretical study of the hydroboration reaction of cyclopropane with borane.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 751, doi. 10.1007/s00894-011-1074-8

By:

Singh, Satya;
Thankachan, Pompozhi

Publication type:

Article

Identification of new potential Mycobacterium tuberculosis shikimate kinase inhibitors through molecular docking simulations.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 755, doi. 10.1007/s00894-011-1113-5

By:

Vianna, Carolina;
Azevedo, Walter

Publication type:

Article

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 765, doi. 10.1007/s00894-011-1107-3

By:

Peña-Gallego, Angeles;
Rodríguez-Otero, Jesús;
Cabaleiro-Lago, Enrique

Publication type:

Article

Density functional theory study of small nickel clusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 783, doi. 10.1007/s00894-011-1100-x

By:

Goel, Satyender;
Masunov, Artem

Publication type:

Article

Effect of the methylation of uracil and/or glycine on their mutual interaction.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 791, doi. 10.1007/s00894-011-1101-9

By:

Ai, Hongqi;
Li, Dejie;
Zhao, Yongping;
Zhang, Chong;
Li, Qiang;
Feng, Jijun

Publication type:

Article

Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 803, doi. 10.1007/s00894-011-1118-0

By:

Shi, Jie-hua;
Ding, Zuo-jing;
Hu, Ying

Publication type:

Article

XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 815, doi. 10.1007/s00894-011-1109-1

By:

Illán-Cabeza, Nuria;
Peña-Ruiz, Tomás;
Moreno-Carretero, Miguel

Publication type:

Article

Four-component pharmacophore model for endomorphins toward μ opioid receptor subtypes.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 825, doi. 10.1007/s00894-011-1108-2

By:

Wu, Yng-Ching;
Jaglinski, Tim;
Hsieh, Jin-Yuan;
Chiu, Jia-Jyun;
Chiang, Tzen-Yuh;
Hwang, Chi-Chuan

Publication type:

Article