Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 3

Results: 47

The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1099, doi. 10.1007/s00894-012-1643-5

By:

Bonomo, Silvia;
Tosco, Paolo;
Giorgis, Marta;
Lolli, Marco;
Fruttero, Roberta

Publication type:

Article

Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1039, doi. 10.1007/s00894-012-1649-z

By:

Niu, Xiaodi;
Gao, Xiaohan;
Wang, Hongsu;
Wang, Xin;
Wang, Song

Publication type:

Article

Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1259, doi. 10.1007/s00894-012-1668-9

By:

Ganji, Masoud;
Rezvani, Mahyar

Publication type:

Article

Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1429, doi. 10.1007/s00894-012-1701-z

By:

Liu, Bo;
Sun, Hongjuan;
Peng, Tongjiang;
Ji, Guangfu

Publication type:

Article

Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1167, doi. 10.1007/s00894-012-1653-3

By:

Wei, Cui;
Desheng, Liang;
Jian, Gao;
Fang, Luo;
Lingling, Geng;
Mingjuan, Ji

Publication type:

Article

Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1227, doi. 10.1007/s00894-012-1661-3

By:

Franco-Gonzalez, Juan;
Cruz, Victor;
Ramos, Javier;
Martínez-Salazar, Javier

Publication type:

Article

A solvated ligand rotamer approach and its application in computational protein design.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1355, doi. 10.1007/s00894-012-1695-6

By:

Huang, Xiaoqiang;
Yang, Ji;
Zhu, Yushan

Publication type:

Article

Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au).

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1267, doi. 10.1007/s00894-012-1676-9

By:

Zhao, Qiang;
Feng, Dacheng

Publication type:

Article

Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1125, doi. 10.1007/s00894-012-1660-4

By:

Oehme, Daniel;
Brownlee, Robert;
Wilson, David

Publication type:

Article

Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1089, doi. 10.1007/s00894-012-1628-4

By:

Song, Qi-Xia;
Ding, Zhen-Dong;
Liu, Jian-Hua;
Li, Yan;
Wang, Hai-Jun

Publication type:

Article

In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1179, doi. 10.1007/s00894-012-1656-0

By:

Remya, Chandran;
Dileep, Kalarickal;
Tintu, Ignatius;
Variyar, Elessery;
Sadasivan, Chittalakkottu

Publication type:

Article

Direct ab initio study on the rate constants of radical C(AΠ) + CH reaction.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1009, doi. 10.1007/s00894-012-1616-8

By:

Huo, Rui-Ping;
Zhang, Xiang;
Huang, Xu-Ri;
Li, Ji-Lai;
Sun, Chia-Chung

Publication type:

Article

Theoretical study on the encapsulation of Pd-based transition metal clusters inside boron nitride nanotubes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1143, doi. 10.1007/s00894-012-1662-2

By:

Wang, Qing;
Liu, Yue-jie;
Zhao, Jing-xiang

Publication type:

Article

Theoretical study on aluminum carbide endohedral fullerene-AlC@C.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1205, doi. 10.1007/s00894-012-1665-z

By:

Lu, Qi;
Song, Wen;
Meng, Jun;
Wan, Jian

Publication type:

Article

Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1069, doi. 10.1007/s00894-012-1657-z

By:

Wu, Wenjie;
Zeng, Yanli;
Li, Xiaoyan;
Zhang, Xueying;
Zheng, Shijun;
Meng, Lingpeng

Publication type:

Article

BH, BH, BH, BH, and BH: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1195, doi. 10.1007/s00894-012-1640-8

By:

Bai, Hui;
Chen, Qiang;
Zhao, Ya-Fan;
Wu, Yan-Bo;
Lu, Hai-Gang;
Li, Jun;
Li, Si-Dian

Publication type:

Article

Specificities of boron disubstituted sumanenes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1153, doi. 10.1007/s00894-012-1654-2

By:

Armaković, Stevan;
Armaković, Sanja;
Šetrajčić, Jovan;
Džambas, Ljubiša

Publication type:

Article

The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1295, doi. 10.1007/s00894-012-1666-y

By:

Zhao, Yong-Shan;
Zhang, Rong;
Xu, Yang;
Cui, Yong;
Liu, Yan-Feng;
Song, Yong-Bo;
Zhang, Hong-Xing;
Zhang, Jing-Hai

Publication type:

Article

Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide-a novel topoisomerase II inhibitor.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1319, doi. 10.1007/s00894-012-1679-6

By:

Siwek, Agata;
Stączek, Paweł;
Wujec, Monika;
Bielawski, Krzysztof;
Bielawska, Anna;
Paneth, Piotr

Publication type:

Article

Theoretical study of the reaction of CHXO (X = F, Cl, Br) radicals with the NO radical.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1391, doi. 10.1007/s00894-012-1699-2

By:

Li, Yue;
Zhang, Hui;
Chen, Qingguo;
Li, Zesheng

Publication type:

Article

Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1079, doi. 10.1007/s00894-012-1647-1

By:

Wang, Yuan;
Qi, Cai;
Song, Jian-Wei;
Zhao, Xin-Qi;
Sun, Cheng-Hui;
Pang, Si-Ping

Publication type:

Article

Polymerization of miniature fullerenes in the cavity of nanotubes.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 985, doi. 10.1007/s00894-012-1641-7

By:

Glukhova, O.;
Kolesnikova, A.;
Slepchenkov, M.

Publication type:

Article

DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1407, doi. 10.1007/s00894-012-1692-9

By:

Sang-aroon, Wichien;
Laopha, Seksan;
Chaiamornnugool, Phrompak;
Tontapha, Sarawut;
Saekow, Samarn;
Amornkitbamrung, Vittaya

Publication type:

Article

Conformational analysis of flephedrone using quantum mechanical models.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1451, doi. 10.1007/s00894-012-1673-z

By:

Kolodziejczyk, Wojciech;
Jodkowski, Jerzy;
Holmes, Tiffani;
Hill, Glake

Publication type:

Article

New pockets in dengue virus 2 surface identified by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1369, doi. 10.1007/s00894-012-1687-6

By:

Fuzo, Carlos;
Degrève, Léo

Publication type:

Article

Comparison of the structural characteristics of Cu-bound and unbound α-syn12 peptide obtained in simulations using different force fields.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1237, doi. 10.1007/s00894-012-1664-0

By:

Cao, Zanxia;
Liu, Lei;
Zhao, Liling;
Li, Haiyan;
Wang, Jihua

Publication type:

Article

Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1339, doi. 10.1007/s00894-012-1669-8

By:

Elroby, Shabaan;
Aziz, Saadullah;
Hilal, Rifaat

Publication type:

Article

Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1273, doi. 10.1007/s00894-012-1659-x

By:

Gao, Wei;
Jiao, Jiqing;
Feng, Huajie;
Xuan, Xiaopeng;
Chen, Liuping

Publication type:

Article

Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1325, doi. 10.1007/s00894-012-1683-x

By:

Adeniyi, Adebayo;
Ajibade, Peter

Publication type:

Article

Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 973, doi. 10.1007/s00894-012-1635-5

By:

Shahi, Shailesh;
Singh, Vinay;
Kumar, Ashok;
Gupta, Sanjeev;
Singh, Surya

Publication type:

Article

Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1445, doi. 10.1007/s00894-012-1702-y

By:

Beheshtian, Javad;
Tabar, Mohammad;
Bagheri, Zargham;
Peyghan, Ali

Publication type:

Article

Fluorescent sensors based on BODIPY derivatives for aluminium ion recognition: an experimental and theoretical study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1435, doi. 10.1007/s00894-012-1698-3

By:

Keawwangchai, Tasawan;
Morakot, Nongnit;
Wanno, Banchob

Publication type:

Article

Theoretical studies of the interaction between enflurane and water.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1399, doi. 10.1007/s00894-012-1678-7

By:

Zierkiewicz, Wiktor;
Michalska, Danuta;
Zeegers-Huyskens, Thérèse

Publication type:

Article

Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1251, doi. 10.1007/s00894-012-1651-5

By:

Ye, Xianggui;
Cui, Shengting;
Almeida, Valmor;
Khomami, Bamin

Publication type:

Article

A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1417, doi. 10.1007/s00894-012-1691-x

By:

Esrafili, Mehdi

Publication type:

Article

Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1311, doi. 10.1007/s00894-012-1685-8

By:

Tian, Wenkai;
Huang, Xin;
Li, Qingzhong;
Li, Wenzuo;
Cheng, Jianbo;
Gong, Baoan

Publication type:

Article

Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1059, doi. 10.1007/s00894-012-1652-4

By:

Ganji, Masoud;
Mohseni, Maryam;
Bakhshandeh, Anahita

Publication type:

Article

Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1301, doi. 10.1007/s00894-012-1680-0

By:

Chu, Wen-Ting;
Zhang, Ji-Long;
Zheng, Qing-Chuan;
Chen, Lin;
Wu, Yun-Jian;
Xue, Qiao;
Zhang, Hong-Xing

Publication type:

Article

Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1. 1] pentadecane.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1019, doi. 10.1007/s00894-012-1629-3

By:

Lin, He;
Zhu, Shun-guan;
Zhang, Lin;
Peng, Xin-hua;
Chen, Peng-yuan;
Li, Hong-zhen

Publication type:

Article

Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1027, doi. 10.1007/s00894-012-1630-x

By:

Rahimian, Mahboobeh;
Gejji, Shridhar

Publication type:

Article

In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens-a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 999, doi. 10.1007/s00894-012-1645-3

By:

Abraham, Amith;
Narayanan, Sunilkumar;
Philip, Shaji;
Nair, Divya;
Chandrasekharan, Aparna;
Kochupurackal, Jayachandran

Publication type:

Article

Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1109, doi. 10.1007/s00894-012-1650-6

By:

Lobayan, Rosana;
Schmit, María;
Jubert, Alicia;
Vitale, Arturo

Publication type:

Article

Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1049, doi. 10.1007/s00894-012-1648-0

By:

Chi, Wei-Jie;
Li, Lu-Lin;
Li, Bu-Tong;
Wu, Hai-Shun

Publication type:

Article

Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1285, doi. 10.1007/s00894-012-1672-0

By:

Verma, Arunima;
Gupta, Shipra;
Verma, Sharad;
Mishra, Abha;
Nagpure, N.;
Singh, Shivesh;
Pathak, Ajey;
Sarkar, Uttam;
Singh, Shri;
Singh, Mahender;
Seth, Prahlad

Publication type:

Article

Drug permeability prediction using PMF method.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 991, doi. 10.1007/s00894-012-1655-1

By:

Meng, Fancui;
Xu, Weiren

Publication type:

Article

The effect of C-vacancy on hydrogen storage and characterization of H modes on Ti functionalized C fullerene A first principles study.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1211, doi. 10.1007/s00894-012-1615-9

By:

Shalabi, Ahmad;
Mahdy, Atef;
Taha, Hayam

Publication type:

Article

Dynamics of DNA polymerase I (Klenow fragment) under external force.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1379, doi. 10.1007/s00894-012-1688-5

By:

Xie, Ping

Publication type:

Article