Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 10

Results: 21

PyCPR – a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3116-8

By:

Gisdon, Florian J.;
Culka, Martin;
Ullmann, G. Matthias

Publication type:

Article

Mechanistic insight into effect of doping of Ni on CO<sub>2</sub> reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3120-z

By:

Ou, Li-Hui

Publication type:

Article

Improving the hydrogen storage properties of metal-organic framework by functionalization.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3129-3

By:

Xia, Liangzhi;
Liu, Qing;
Wang, Fengling;
Lu, Jinming

Publication type:

Article

In silico structural characterization of protein targets for drug development against Trypanosoma cruzi.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3115-9

By:

Lima, Carlyle Ribeiro;
Carels, Nicolas;
Guimaraes, Ana Carolina Ramos;
Tufféry, Pierre;
Derreumaux, Philippe

Publication type:

Article

Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3084-z

By:

Lawal, Monsurat M.;
Govender, Thavendran;
Maguire, Glenn E. M.;
Honarparvar, Bahareh;
Kruger, Hendrik G.

Publication type:

Article

Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3121-y

By:

Chaudhry, Aijaz Rasool;
Ahmed, R.;
Irfan, Ahmad;
Mohamad, Mazmira;
Muhammad, Shabbir;
Ul Haq, Bakhtiar;
Al-Sehemi, Abdullah G.;
Al-Douri, Y.

Publication type:

Article

Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3124-8

By:

Bürger, Andreas;
Magdans, Uta;
Gies, Hermann

Publication type:

Article

Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3118-6

By:

La Rocca, Mario Vincenzo;
Rutkowski, Malvina;
Ringeissen, Stéphanie;
Gomar, Jérôme;
Frantz, Marie-Céline;
Ngom, Saliou;
Adamo, Carlo

Publication type:

Article

Theoretical investigation on exciton-dissociation and charge-recombination processes of PC<sub>61</sub>BM-PTDPPSe interface.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3117-7

By:

Zhao, Caibin;
Ge, Hongguang;
Jin, Lingxia;
Zhang, Qiang;
Wang, Zhanling;
Wang, Wenliang;
Yin, Shiwei

Publication type:

Article

Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3101-2

By:

Armaković, Stevan;
Armaković, Sanja J.;
Abramović, Biljana F.

Publication type:

Article

Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3114-x

By:

Espinoza-Hicks, J. C.;
Nápoles-Duarte, J. M.;
Nevárez-Moorillón, G. V.;
Camacho-Dávila, A.;
Rodríguez-Valdez, L. M.

Publication type:

Article

Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3113-y

By:

Gorai, Biswajit;
Karthikeyan, Muthusamy;
Sivaraman, Thirunavukkarasu

Publication type:

Article

Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3110-1

By:

Morales-Meza, Sharity;
Pérez-Peralta, Nancy;
Sanchez-Castro, M. Esther;
Sanchez, Mario

Publication type:

Article

Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3109-7

By:

Malček, Michal;
Bučinský, Lukáš;
Barbieriková, Zuzana;
Dorotíková, Sandra;
Dvoranová, Dana;
Brezová, Vlasta;
Rapta, Peter;
Biskupič, Stanislav

Publication type:

Article

Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3107-9

By:

Wang, Yongting;
Chen, Qiu;
Xue, Zhiyu;
Zhang, Yan;
Chen, Zeqin;
Xue, Ying

Publication type:

Article

MOLS 2.0: software package for peptide modeling and protein–ligand docking.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3106-x

By:

Paul, D. Sam;
Gautham, N.

Publication type:

Article

Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3105-y

By:

Liu, Ya;
Tu, GuoGang;
Lai, XiaoPing;
Kuang, BinHai;
Li, ShaoHua

Publication type:

Article

Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3104-z

By:

Bošković, Borko;
Brest, Janez

Publication type:

Article

Parameterization and optimization of the menthol force field for molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 234, doi. 10.1007/s00894-016-3082-1

By:

Jasik, Mateusz;
Szefczyk, Borys

Publication type:

Article

In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3102-1

By:

Mathi, Pardhasaradhi;
Veeramachaneni, Ganesh Kumar;
Raj, K. Kranthi;
Talluri, Venkateswara Rao;
Bokka, Venkata Raman;
Botlagunta, Mahendran

Publication type:

Article

Different transport behaviors of NH and NH in transmembrane cyclic peptide nanotubes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3081-2

By:

Zhang, Mingming;
Fan, Jianfen;
Xu, Jian;
Weng, Peipei;
Lin, Huifang

Publication type:

Article