Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 11

Results: 49

The intrinsic helical propensities of the helical fragments in prion protein under neutral and low pH conditions: a replica exchange molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4897, doi. 10.1007/s00894-013-1985-7

By:

Lu, Xiaoliang;
Zeng, Juan;
Gao, Ya;
Zhang, John;
Zhang, Dawei;
Mei, Ye

Publication type:

Article

Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5053, doi. 10.1007/s00894-013-1996-4

By:

Arab, Behrouz;
Shokuhfar, Ali

Publication type:

Article

Insight into the structural stability of wild type and mutants of the tobacco etch virus protease with molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4865, doi. 10.1007/s00894-013-1930-9

By:

Wang, Yu;
Zhu, Guo-Fei;
Ren, Si-Yan;
Han, Yong-Guang;
Luo, Yue;
Du, Lin-Fang

Publication type:

Article

Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4669, doi. 10.1007/s00894-012-1442-z

By:

Bradáč, Ondřej;
Zimmermann, Tomáš;
Burda, Jaroslav

Publication type:

Article

A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4849, doi. 10.1007/s00894-013-1987-5

By:

Wang, Hanlu;
Zeng, Xingye;
Zhou, Rujin;
Zhao, Cunyuan

Publication type:

Article

Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4741, doi. 10.1007/s00894-013-1966-x

By:

Ravi, P.;
Venkatesan, V.;
Tewari, Surya

Publication type:

Article

Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4797, doi. 10.1007/s00894-013-1983-9

By:

Esrafili, Mehdi;
Mohammdain-Sabet, Fariba;
Esmailpour, Parvin

Publication type:

Article

Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4781, doi. 10.1007/s00894-013-1937-2

By:

Yang, Haiying;
Tang, Yunqing;
Gong, Jie;
Liu, Yu;
Wang, Xiaoliang;
Zhao, Yanfang;
Yang, Ping;
Wang, Shuting

Publication type:

Article

Theoretical description of halogen bonding - an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4681, doi. 10.1007/s00894-012-1474-4

By:

Mitoraj, Mariusz;
Michalak, Artur

Publication type:

Article

Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5075, doi. 10.1007/s00894-013-1990-x

By:

Hegazy, Lamees;
Richards, Nigel

Publication type:

Article

Congratulations to Professor Pavel Mach on the occasion of his 60th birthday.

Published in:

2013

By:

Kysel, Ondrej

Publication type:

Editorial

Molecular interactions between fenoterol stereoisomers and derivatives and the β-adrenergic receptor binding site studied by docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4919, doi. 10.1007/s00894-013-1981-y

By:

Plazinska, Anita;
Kolinski, Michal;
Wainer, Irving;
Jozwiak, Krzysztof

Publication type:

Article

Regulation of the transient receptor potential channel TRPA1 by its N-terminal ankyrin repeat domain.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4689, doi. 10.1007/s00894-012-1505-1

By:

Zayats, Vasilina;
Samad, Abdul;
Minofar, Babak;
Roelofs, Katherine;
Stockner, Thomas;
Ettrich, Rudiger

Publication type:

Article

A DFT study of the AlCl-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4947, doi. 10.1007/s00894-013-1984-8

By:

Melissen, Sigismund;
Tognetti, Vincent;
Dupas, Georges;
Jouanneau, Julien;
Lê, Guillaume;
Joubert, Laurent

Publication type:

Article

Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4877, doi. 10.1007/s00894-013-1978-6

By:

Alizadeh, Mohammad;
Esrafili, Mehdi;
Vessally, Esmail

Publication type:

Article

Design of Lewis acid-base complex: enhancing the stability and first hyperpolarizability of large excess electron compound.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4805, doi. 10.1007/s00894-013-1982-x

By:

Ma, Fang;
Miao, Tifang;
Zhou, Zhongjun;
Sun, Dengming

Publication type:

Article

Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4837, doi. 10.1007/s00894-013-1989-3

By:

Kheffache, Djaffar;
Guemmour, Hind;
Dekhira, Azzedine;
Benaboura, Ahmed;
Ouamerali, Ourida

Publication type:

Article

Destabilization of the MutSα's protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4969, doi. 10.1007/s00894-013-1998-2

By:

Negureanu, Lacramioara;
Salsbury, Freddie

Publication type:

Article

DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg and Ca ions.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4823, doi. 10.1007/s00894-013-1952-3

By:

Jardínez, Christiaan;
Nicolás-Vázquez, Ines;
Cruz-Borbolla, Julian;
González-Ramírez, Cesar;
Cepeda, Miguel;
Correa-Basurto, Jose;
Pandiyan, Thangarasu;
Miranda, Rene

Publication type:

Article

Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5113, doi. 10.1007/s00894-013-1980-z

By:

Peerannawar, Swarada;
Gejji, Shridhar

Publication type:

Article

Theoretical investigations on the synthesis mechanism of cyanuric acid from NH and CO.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5037, doi. 10.1007/s00894-013-2003-9

By:

Cheng, Xueli;
Zhao, Yanyun;
Zhu, Weiqun;
Liu, Yongjun

Publication type:

Article

A theoretical investigation on the conformation and the interaction of CHFOCFCHF (desflurane II) with one water molecule.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5045, doi. 10.1007/s00894-013-2016-4

By:

Sutradhar, Dipankar;
Zeegers-Huyskens, Therese;
Chandra, Asit

Publication type:

Article

Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4815, doi. 10.1007/s00894-013-1977-7

By:

Singh, Hari;
Gour, Nand;
Rao, Pradeep;
Tiwari, Laxmi

Publication type:

Article

Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4723, doi. 10.1007/s00894-012-1550-9

By:

Melicherčík, Milan;
Holúbeková, Alžbeta;
Hianik, Tibor;
Urban, Ján

Publication type:

Article

Effect of surface hydroxyls on dimethyl ether synthesis over the γ-AlO in liquid paraffin: a computational study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4959, doi. 10.1007/s00894-013-1993-7

By:

Zuo, Zhi-jun;
Wang, Le;
Han, Pei-de;
Huang, Wei

Publication type:

Article

DFT model cluster studies of O2 adsorption on hydrogenated titania sub-nanoparticles.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5063, doi. 10.1007/s00894-013-2000-z

By:

Andreev, Alexey;
Kuznetsov, Vyacheslav;
Chizhov, Yuri

Publication type:

Article

Molecular basis of lateral force spectroscopy nano-diagnostics: computational unbinding of autism related chemokine MCP-1 from IgG antibody.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4773, doi. 10.1007/s00894-013-1972-z

By:

Gogolinska, Anna;
Nowak, Wieslaw

Publication type:

Article

Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4857, doi. 10.1007/s00894-013-1986-6

By:

Das, Ranjita;
Vigneresse, Jean-Louis;
Chattaraj, Pratim

Publication type:

Article

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4789, doi. 10.1007/s00894-013-1954-1

By:

Gao, Xionghou;
Geng, Wei;
Zhang, Haitao;
Zhao, Xuefei;
Yao, Xiaojun

Publication type:

Article

Armchair BN nanotubes-levothyroxine interactions: a molecular study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4991, doi. 10.1007/s00894-013-1999-1

By:

Anota, E.;
Cocoletzi, Gregorio;
Ramírez, J.

Publication type:

Article

Non-covalent interactions - QTAIM and NBO analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4713, doi. 10.1007/s00894-012-1463-7

By:

Grabowski, Sławomir

Publication type:

Article

Interaction of organic solvents with protein structures at protein-solvent interface.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4701, doi. 10.1007/s00894-012-1507-z

By:

Khabiri, Morteza;
Minofar, Babak;
Brezovský, Jan;
Damborský, Jiří;
Ettrich, Rudiger

Publication type:

Article

Ligation of water to magnesium chelates of biological importance.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4661, doi. 10.1007/s00894-012-1459-3

By:

Rutkowska-Zbik, Dorota;
Witko, Małgorzata;
Fiedor, Leszek

Publication type:

Article

Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4753, doi. 10.1007/s00894-013-1975-9

By:

Yao, Yuan;
Zhang, Hui;
Li, Ze-Sheng

Publication type:

Article

The use of supramolecular structures as protein ligands.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4731, doi. 10.1007/s00894-012-1744-1

By:

Stopa, Barbara;
Jagusiak, Anna;
Konieczny, Leszek;
Piekarska, Barbara;
Rybarska, Janina;
Zemanek, Grzegorz;
Król, Marcin;
Piwowar, Piotr;
Roterman, Irena

Publication type:

Article

International conference on 'Modeling interaction in biomolecules 2011', in Kutná Hora, September 4th-9th, 2011.

Published in:

2013

By:

Burda, Jaroslav;
Sokalski, Andrzej

Publication type:

Editorial

Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5097, doi. 10.1007/s00894-013-1997-3

By:

Chen, Shi-Feng;
Cao, Yang;
Chen, Jiong-Jiong;
Chen, Jian-Zhong

Publication type:

Article

Competition and interplay between the lithium bonding and hydrogen bonding: RC···HY···LiY and RC···LiY···HY triads as a working model (R=H, CH; Y=CN, NC).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5031, doi. 10.1007/s00894-013-2006-6

By:

Solimannejad, Mohammad;
Rezaei, Zahra;
Esrafili, Mehdi

Publication type:

Article

Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4631, doi. 10.1007/s00894-012-1400-9

By:

Valiev, Rashid;
Ermolina, Elena;
Kuznetsova, Rimma;
Cherepanov, Victor;
Sundholm, Dage

Publication type:

Article

The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes CFX (X=F, Cl, Br, I) and triethylphosphine oxide.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5007, doi. 10.1007/s00894-013-2007-5

By:

Zhao, Xiao;
Wang, Hui;
Jin, Wei

Publication type:

Article

A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5015, doi. 10.1007/s00894-013-2005-7

By:

Liu, Yingtao;
Xu, Zhijian;
Yang, Zhuo;
Chen, Kaixian;
Zhu, Weiliang

Publication type:

Article

Easy methods to study the smart energetic TNT/CL-20 co-crystal.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4909, doi. 10.1007/s00894-013-1988-4

By:

Li, Huarong;
Shu, Yuanjie;
Gao, Shijie;
Chen, Ling;
Ma, Qing;
Ju, Xuehai

Publication type:

Article

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4651, doi. 10.1007/s00894-012-1428-x

By:

Riley, Kevin;
Murray, Jane;
Fanfrlík, Jindřich;
Řezáč, Jan;
Solá, Ricardo;
Concha, Monica;
Ramos, Felix;
Politzer, Peter

Publication type:

Article

Conformational flexibility of the leucine binding protein examined by protein domain coarse-grained molecular dynamics.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4931, doi. 10.1007/s00894-013-1991-9

By:

Siuda, Iwona;
Thøgersen, Lea

Publication type:

Article

Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4639, doi. 10.1007/s00894-012-1437-9

By:

Mach, Pavel;
Juhász, György;
Kyseľ, Ondrej

Publication type:

Article

Discovery of σ-hole interactions involving ylides.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4887, doi. 10.1007/s00894-013-1992-8

By:

Ji, Jiannan;
Zeng, Yanli;
Zhang, Xueying;
Zheng, Shijun;
Meng, Lingpeng

Publication type:

Article

The study of interactions between DNA and PcrA DNA helicase by using targeted molecular dynamic simulations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4997, doi. 10.1007/s00894-013-2008-4

By:

Wang, Hao;
Cui, Jiajia;
Hong, Wei;
Paterson, Ian;
Laughton, Charles

Publication type:

Article

Gas phase acidities of N-substituted amine-boranes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 5089, doi. 10.1007/s00894-013-2001-y

By:

Adamson, Aiko;
Guillemin, Jean-Claude;
Burk, Peeter

Publication type:

Article

Do coinage metal anions interact with substituted benzene derivatives?

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4763, doi. 10.1007/s00894-013-1965-y

By:

Aliakbar Tehrani, Zahra;
Jamshidi, Zahra;
Farhangian, Hossein

Publication type:

Article