Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 5

Results: 38

pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4033-4

By:

Tielker, Nicolas;
Eberlein, Lukas;
Chodun, Christian;
Güssregen, Stefan;
Kast, Stefan M.

Publication type:

Article

Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4030-7

By:

Moghadaszadeh, Zahra;
Toosi, Mohammad Reza;
Zardoost, Mohammad Reza

Publication type:

Article

Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4029-0

By:

Zaklika, Jarosław;
Komorowski, Ludwik;
Ordon, Piotr

Publication type:

Article

BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4027-2

By:

dos Reis Vargas, Marcos;
de Castro, Elton A. S.;
Politi, José R. dos S.;
Gargano, Ricardo;
Martins, João B. L.

Publication type:

Article

Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4026-3

By:

Gao, Zhengyang;
Liu, Xiaoshuo;
Li, Ang;
Ma, Chuanzhi;
Li, Xiang;
Ding, Xunlei;
Yang, Weijie

Publication type:

Article

Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4023-6

By:

Sette, Camila D'Avila Braga;
da Cunha, Thiago Ferreira;
Kiametis, Alessandra Sofia;
Martins, João Batista Lopes;
Gargano, Ricardo

Publication type:

Article

Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4021-8

By:

Kisoglu, Hasan Fatih;
Yanar, Hilmi;
Aydogdu, Oktay;
Salti, Mustafa

Publication type:

Article

Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4020-9

By:

Sarkar, Ranjini;
Kundu, T. K.

Publication type:

Article

Computational investigation of Au·H hydrogen bonds involving neutral AuIN-heterocyclic carbene complexes and amphiprotic binary hydrides.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4018-3

By:

Groenewald, Ferdinand;
Raubenheimer, Helgard G.;
Dillen, Jan;
Esterhuysen, Catharine

Publication type:

Article

Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4016-5

By:

Palomino-Asencio, Luz;
Ramírez-Torres, Alfredo;
Avelar, Joana;
Garza, Jorge;
García-Hernández, Erwin

Publication type:

Article

The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4015-6

By:

Al-Ansari, Ibrahim Ahmed Z.

Publication type:

Article

Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4014-7

By:

Brinck, Tore;
Borrfors, André Nyberg

Publication type:

Article

Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4013-8

By:

Lilkova, Elena;
Petkov, Peicho;
Ilieva, Nevena;
Krachmarova, Elena;
Nacheva, Genoveva;
Litov, Leandar

Publication type:

Article

Molecular dynamics investigation of halogenated amyloidogenic peptides.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4012-9

By:

Gautieri, Alfonso;
Milani, Alberto;
Pizzi, Andrea;
Rigoldi, Federica;
Redaelli, Alberto;
Metrangolo, Pierangelo

Publication type:

Article

Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4010-y

By:

Çınaroğlu, Süleyman Selim;
Timuçin, Emel

Publication type:

Article

A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4009-4

By:

Yue, Lingjun;
Lv, Li;
Xu, Ziwei;
Zhang, Li;
Yang, Mingli

Publication type:

Article

Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4008-5

By:

Badhe, Yogesh;
Gupta, Rakesh;
Rai, Beena

Publication type:

Article

De novo design of anticancer peptides by ensemble artificial neural networks.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4007-6

By:

Grisoni, Francesca;
Neuhaus, Claudia S.;
Hishinuma, Miyabi;
Gabernet, Gisela;
Hiss, Jan A.;
Kotera, Masaaki;
Schneider, Gisbert

Publication type:

Article

What is semiempirical molecular orbital theory approximating?

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4005-8

By:

Margraf, Johannes T.;
Dral, Pavlo O.

Publication type:

Article

Revisiting the mechanism for the polar hydrochlorination of alkenes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4004-9

By:

Firme, Caio L.

Publication type:

Article

Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4003-x

By:

Li, Jun;
Fu, Qiang;
Liang, Yang;
Cheng, Biao;
Li, Xiaolong

Publication type:

Article

Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4002-y

By:

Singh, Satnam

Publication type:

Article

Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4001-z

By:

Yu, Yiding;
Wang, Xiyan;
Gao, Yawen;
Yang, Yanan;
Sun, Lin;
Wang, Guizhen;
Deng, Xuming;
Niu, Xiaodi

Publication type:

Article

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4000-0

By:

Sánchez-Márquez, Jesús

Publication type:

Article

Molecular dynamics of fentanyl bound to μ-opioid receptor.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3999-2

By:

Lipiński, Piotr F. J.;
Jarończyk, Małgorzata;
Dobrowolski, Jan Cz.;
Sadlej, Joanna

Publication type:

Article

Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational studies.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3998-3

By:

Stańczak, Agnieszka;
Miłaczewska, Anna;
Borowski, Tomasz

Publication type:

Article

Functionalization of silicene and silicane with benzaldehyde.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3997-4

By:

Zarmiento-García, Rubí;
Guerrero-Sánchez, Jonathan;
Takeuchi, Noboru

Publication type:

Article

Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3996-5

By:

Akbarshahi, Amir;
Rajabpour, Ali;
Ghadiri, Majid;
Barooti, Mohammad Mostafa

Publication type:

Article

Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3995-6

By:

Śliwa, Paweł;
Kurczab, Rafał;
Kafel, Rafał;
Drabczyk, Anna;
Jaśkowska, Jolanta

Publication type:

Article

Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3994-7

By:

Panwar, Bhupendra S.;
Kaur, Sarvjeet

Publication type:

Article

Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3993-8

By:

Vieira, Ingrid;
Camargo, Lilian T. F. M.;
Ribeiro, Luciano;
Rodrigues, Allane C. C.;
Camargo, Ademir J.

Publication type:

Article

Designing of non-fullerene 3D star-shaped acceptors for organic solar cells.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3992-9

By:

Ans, Muhammad;
Iqbal, Javed;
Eliasson, Bertil;
Saif, Muhammad Jawwad;
Javed, Hafiz Muhammad Asif;
Ayub, Khurshid

Publication type:

Article

Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3991-x

By:

Li, Yuan;
Sun, Xin;
Zhou, Lingling;
Ning, Ping;
Tang, Lihong

Publication type:

Article

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3988-5

By:

Siouani, C.;
Mahtout, S.;
Rabilloud, F.

Publication type:

Article

Graphical user interface for an easy and reliable construction of input files to CP2K.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3987-6

By:

Vishart, Andreas Lynge;
Ree, Nicolai;
Mikkelsen, Kurt V.

Publication type:

Article

Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins: A coarse-grained Brownian dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-3985-8

By:

Zhang, Yushan;
Zhang, Yong;
McCready, Mark J.;
Maginn, Edward J.

Publication type:

Article

Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3984-9

By:

García-Ruiz, Karl M.;
Marmolejo-Valencia, Andrés F.;
González-Navejas, Augusto;
Dominguez, Laura;
Amador-Bedolla, Carlos

Publication type:

Article

The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-3981-z

By:

Zhang, Jiapu

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 5

pK<sub>a</sub> calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach.

Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study.

Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path.

BTEX adsorption on TiO<sub>2</sub> anatase and rutile surfaces: DFT functionals.

Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO<sub>2</sub> on this adsorption: a theoretical investigation.

Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases.

Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule.

Nonbonding interaction analyses on PVDF/[BMIM][BF<sub>4</sub>] complex system in gas and solution phase.

Computational investigation of Au·H hydrogen bonds involving neutral Au<sup>I</sup>N-heterocyclic carbene complexes and amphiprotic binary hydrides.

Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis.

The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents.

Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer.

Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma.

Molecular dynamics investigation of halogenated amyloidogenic peptides.

Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors.

A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure.

Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study.

De novo design of anticancer peptides by ensemble artificial neural networks.

What is semiempirical molecular orbital theory approximating?

Revisiting the mechanism for the polar hydrochlorination of alkenes.

Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation.

Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study.

Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1.

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor.

Molecular dynamics of fentanyl bound to μ-opioid receptor.

Reaction mechanism between Cu(II)-enolate complex and O<sub>2</sub> as a test case for methodology used in DFT computational studies.

Functionalization of silicene and silicane with benzaldehyde.

Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation.

Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.

Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis.

Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer's disease.

Designing of non-fullerene 3D star-shaped acceptors for organic solar cells.

Density functional theory analysis of selective adsorption of AsH<sub>3</sub> on transition metal-doped graphene.

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.

Graphical user interface for an easy and reliable construction of input files to CP2K.

Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins: A coarse-grained Brownian dynamics simulation study.

Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.

The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting.