Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 1

Results: 41

CPdock: the complementarity plot for docking of proteins: implementing multi-dielectric continuum electrostatics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3546-y

By:

Basu, Sankar

Publication type:

Article

CO oxidation on inverse Ce6O12/Cu(111) catalyst: role of copper–ceria interactions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3567-6

By:

Yang, Bing-Xing;
Luo, Yong;
Ye, Li-Ping

Publication type:

Article

Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSin (n = 3–10) and their anions with density functional theory.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3566-7

By:

Huang, Xintao;
Yang, Jucai

Publication type:

Article

Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3574-7

By:

Shen, Cheng;
Wang, Pengcheng;
Lu, Ming

Publication type:

Article

A 3D visualization of the substituent effect.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3565-8

By:

Martínez-Araya, Jorge I.;
Yepes, Diana;
Jaque, Pablo

Publication type:

Article

Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3555-x

By:

Costa, Alexandre;
Costa, Elizama Ramos;
Silva, Adilson Luís Pereira;
Tanaka, Auro Atsushi;
de Jesus Gomes, Jaldyr Varela Junior

Publication type:

Article

A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3571-x

By:

da Silva, Victor Hugo Malamace;
Quattrociocchi, Daniel Garcez S.;
Stoyanov, Stanislav R.;
Carneiro, José Walkimar de Mesquita;
da Costa, Leonardo Moreira;
Ferreira, Glaucio Braga

Publication type:

Article

Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3569-4

By:

Grabowski, Sławomir J.

Publication type:

Article

Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3568-5

By:

Magno, Macon;
Hagelberg, Frank

Publication type:

Article

Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3563-x

By:

Yepes, Diana;
Martínez-Araya, Jorge I.;
Jaque, Pablo

Publication type:

Article

Behavior of BsoBI endonuclease in the presence and absence of DNA.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3557-8

By:

Štěpán, Jakub;
Kabelka, Ivo;
Koča, Jaroslav;
Kulhánek, Petr

Publication type:

Article

Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3562-y

By:

Avilés, Alejandro;
Torres, Ana E.;
Balbuena, Perla B.;
Colmenares, Fernando

Publication type:

Article

Computational investigation of double nitrogen doping on graphene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3560-0

By:

Herath, Dinushka;
Dinadayalane, Tandabany

Publication type:

Article

The phosphorelay signal transduction system in Candida glabrata: an in silico analysis.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3545-z

By:

Carapia-Minero, Natalee;
Castelán-Vega, Juan Arturo;
Pérez, Néstor Octavio;
Rodríguez-Tovar, Aída Verónica

Publication type:

Article

Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3558-7

By:

Bekoe, Samuel;
Osei, Manasseh Kusi;
Tia, Richard;
Adei, Evans

Publication type:

Article

Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3554-y

By:

Yildiz, Cem Burak

Publication type:

Article

Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3548-9

By:

Borges, Nadia Melo;
Sartori, Geraldo Rodrigues;
Ribeiro, Jean F. R.;
Rocha, Josmar R.;
Martins, João B. L.;
Montanari, Carlos A.;
Gargano, Ricardo

Publication type:

Article

Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3543-1

By:

Özsoy, Hasan;
Uras-Aytemiz, Nevin;
Balcı, F. Mine

Publication type:

Article

Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3542-2

By:

Leal, Luciano Almeida;
de Sousa, Leonardo Evaristo;
de Brito, Patrick Pascoal;
Neto, Bernhard Georg Enders;
Ceschin, Artemis Marti;
da Cunha, Wiliam Ferreira;
Ribeiro, Luiz Antonio Jr.;
Silva Filho, Demétrio Antonio da

Publication type:

Article

Introducing a new bond reactivity index: Philicities for natural bond orbitals.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3553-z

By:

Sánchez-Márquez, Jesús;
Zorrilla, David;
García, Víctor;
Fernández, Manuel

Publication type:

Article

Modeling molecular boiling points using computed interaction energies.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3552-0

By:

Peterangelo, Stephen C.;
Seybold, Paul G.

Publication type:

Article

Are beryllium-containing biphenyl derivatives efficient anion sponges?

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3551-1

By:

Brea, Oriana;
Mó, Otilia;
Yáñez, Manuel;
Montero-Campillo, M. Merced;
Alkorta, Ibon;
Elguero, José

Publication type:

Article

Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3550-2

By:

Sun, Xiaoxu;
Li, Kai;
Yin, Cong;
Wang, Ying;
Tang, Hao;
Wu, Zhijian

Publication type:

Article

Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3549-8

By:

Škoda, Jakub;
Pospíšil, Miroslav;
Kovář, Petr;
Melánová, Klára;
Svoboda, Jan;
Beneš, Ludvík;
Zima, Vítězslav

Publication type:

Article

Size extensivity of elastic properties of alkane fragments.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3572-9

By:

Radiom, Milad;
Maroni, Plinio;
Wesolowski, Tomasz A.

Publication type:

Article

Anesthetic activity and the electrostatic potential (revisited)

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3547-x

By:

Shields, Zenaida Peralta-Inga;
Seybold, Paul G.;
Murray, Jane S.

Publication type:

Article

Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3541-3

By:

Pei, Liguan;
Dong, Kehai;
Tang, Yanhui;
Zhang, Bo;
Yu, Chang;
Li, Wenzuo

Publication type:

Article

Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3573-8

By:

Scilabra, Patrick;
Kumar, Vijith;
Ursini, Maurizio;
Resnati, Giuseppe

Publication type:

Article

Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3544-0

By:

Suwattanasophon, Chonticha;
Songtawee, Napat;
Wolschann, Peter;
Choowongkomon, Kiattawee

Publication type:

Article

Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3540-4

By:

Du, Mingran

Publication type:

Article

How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach?

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3537-z

By:

Kollar, Jakub;
Frecer, Vladimir

Publication type:

Article

Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●)

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3535-1

By:

Vega-Teijido, Mauricio Angel;
Kieninger, Martina;
Ventura, Oscar N.

Publication type:

Article

Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3532-4

By:

Zhu, Shuang-fei;
Zhang, Shu-hai;
Gou, Rui-jun;
Ren, Fu-de

Publication type:

Article

Stability and donor-acceptor bond in dinuclear organometallics CpM1–M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η5–C5H5)

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3539-x

By:

Dang, Yaru;
Meng, Lingpeng;
Qin, Mei;
Li, Qingzhong;
Li, Xiaoyan

Publication type:

Article

Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3538-y

By:

Valderrama, Alejandro;
Reynoso, Radamés;
Gómez, Raúl W.;
Quintana, Manuel;
Romero, Martín

Publication type:

Article

Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (HnXO−; X = N, P, As, O, S, Se, F, Cl, Br; n = 0–2): a theoretical G2(+)M study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3531-5

By:

Geng, Song;
Liu, Yun-Yun;
Xue, Ying

Publication type:

Article

Predicting substituent effects on activation energy changes by static catalytic fields.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3559-6

By:

Chojnacka, Martyna;
Feliks, Mikolaj;
Beker, Wiktor;
Sokalski, W. Andrzej

Publication type:

Article

ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3564-9

By:

Talaga, Piotr;
Brela, Mateusz Z.;
Michalak, Artur

Publication type:

Article

ForceGen: atomic covalent bond value derivation for Gromacs.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3530-6

By:

Nash, Anthony;
Collier, Thomas;
Birch, Helen L.;
de Leeuw, Nora H.

Publication type:

Article

Theoretical predictions of anti-corrosive properties of THAM and its derivatives.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3528-0

By:

Malinowski, Szymon;
Jaroszyńska-Wolińska, Justyna;
Herbert, Tony

Publication type:

Article

Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3561-z

By:

Liljenberg, Magnus;
Stenlid, Joakim Halldin;
Brinck, Tore

Publication type:

Article