Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 10

Results: 27

Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2170, doi. 10.1002/jcc.21800

By:

Kesharwani, Manoj K.;
Ganguly, Bishwajit

Publication type:

Article

Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2204, doi. 10.1002/jcc.21804

By:

Pissurlenkar, Raghuvir R. S.;
Khedkar, Vijay M.;
Iyer, Radhakrishnan P.;
Coutinho, Evans C.

Publication type:

Article

Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2313, doi. 10.1002/jcc.21815

By:

Wilkinson, Karl A.;
Sherwood, Paul;
Guest, Martyn F.;
Naidoo, Kevin J.

Publication type:

Article

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2254, doi. 10.1002/jcc.21808

By:

Anisimov, Victor M.;
Cavasotto, Claudio N.

Publication type:

Article

Computational study of energetic nitrogen-rich derivatives of 1,1′- and 5,5′-bridged ditetrazoles.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2298, doi. 10.1002/jcc.21819

By:

Zhu, Weihua;
Zhang, Chenchen;
Wei, Tao;
Xiao, Heming

Publication type:

Article

Methylation of zebularine investigated using density functional theory calculations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2077, doi. 10.1002/jcc.21785

By:

Selvam, Lalitha;
Chen, Fang Fang;
Wang, Feng

Publication type:

Article

Empirical prediction of protein p Kavalues with residue mutation.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2140, doi. 10.1002/jcc.21796

By:

Burger, Steven K.;
Ayers, Paul W.

Publication type:

Article

Toward robust computational electrochemical predicting the environmental fate of organic pollutants.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2195, doi. 10.1002/jcc.21803

By:

Sviatenko, Liudmila;
Isayev, Olexandr;
Gorb, Leonid;
Hill, Frances;
Leszczynski, Jerzy

Publication type:

Article

PyADF - A scripting framework for multiscale quantum chemistry.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2328, doi. 10.1002/jcc.21810

By:

Jacob, Christoph R.;
Beyhan, S. Maya;
Bulo, Rosa E.;
Gomes, André Severo Pereira;
Götz, Andreas W.;
Kiewisch, Karin;
Sikkema, Jetze;
Visscher, Lucas

Publication type:

Article

Dipole preserving and polarization consistent charges.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2127, doi. 10.1002/jcc.21795

By:

Zhang, Peng;
Bao, Peng;
Gao, Jiali

Publication type:

Article

How to find an optimum cluster size through topological site properties: MoS xmodel clusters.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2186, doi. 10.1002/jcc.21802

By:

Silva, Alexander M.;
Borges, Itamar

Publication type:

Article

Calculation of free energy landscapes: A histogram reweighted metadynamics approach.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2084, doi. 10.1002/jcc.21790

By:

Smiatek, Jens;
Heuer, Andreas

Publication type:

Article

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2273, doi. 10.1002/jcc.21814

By:

Balius, Trent E.;
Mukherjee, Sudipto;
Rizzo, Robert C.

Publication type:

Article

Automated RNA tertiary structure prediction from secondary structure and low-resolution restraints.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2232, doi. 10.1002/jcc.21806

By:

Seetin, Matthew G.;
Mathews, David H.

Publication type:

Article

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2097, doi. 10.1002/jcc.21791

By:

Rathore, R.S.;
Aparoy, P.;
Reddanna, P.;
Kondapi, A. K.;
Rami Reddy, M.

Publication type:

Article

Efficiency of tabu-search-based conformational search algorithms.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2245, doi. 10.1002/jcc.21807

By:

Grebner, Christoph;
Becker, Johannes;
Stepanenko, Svetlana;
Engels, Bernd

Publication type:

Article

Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2290, doi. 10.1002/jcc.21818

By:

Lin, Zhixiong;
Van Gunsteren, Wilfred F.;
Liu, Haiyan

Publication type:

Article

Electron localization and delocalization indices for solids.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2064, doi. 10.1002/jcc.21784

By:

Baranov, Alexey I.;
Kohout, Miroslav

Publication type:

Article

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2319, doi. 10.1002/jcc.21787

By:

Michaud-Agrawal, Naveen;
Denning, Elizabeth J.;
Woolf, Thomas B.;
Beckstein, Oliver

Publication type:

Article

Parameterization of Org27569: An allosteric modulator of the cannabinoid CB1 G protein-coupled receptor.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2119, doi. 10.1002/jcc.21794

By:

Iliff, Hadley A.;
Lynch, Diane L.;
Kotsikorou, Evangelia;
Reggio, Patricia H.

Publication type:

Article

Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2160, doi. 10.1002/jcc.21798

By:

De Beer, Stephanie B. A.;
GlÄttli, Alice;
Hutzler, Johannes;
Vermeulen, Nico P. E.;
Oostenbrink, Chris

Publication type:

Article

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2177, doi. 10.1002/jcc.21801

By:

Labat, Frédéric;
Pouchan, Claude;
Adamo, Carlo;
Scuseria, Gustavo E.

Publication type:

Article

Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2219, doi. 10.1002/jcc.21805

By:

Forti, Flavio;
Boechi, Leonardo;
Estrin, Dario A.;
Marti, Marcelo A.

Publication type:

Article

π-π interaction of quinacridone derivatives.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2055, doi. 10.1002/jcc.21782

By:

Huang, Zhaowei;
Sun, Hui;
Zhang, Houyu;
Wang, Yue;
Li, Fei

Publication type:

Article

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2104, doi. 10.1002/jcc.21793

By:

RamíRez-Anguita, Juan M.;
González-Lafont, àngels;
Lluch, José M.

Publication type:

Article

Fast docking using the CHARMM force field with EADock DSS.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2149, doi. 10.1002/jcc.21797

By:

Grosdidier, Aurélien;
Zoete, Vincent;
Michielin, Olivier

Publication type:

Article

Acceleration of a QM/MM-QMC simulation using GPU.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2264, doi. 10.1002/jcc.21809

By:

Uejima, Yutaka;
Terashima, Tomoharu;
Maezono, Ryo

Publication type:

Article

Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 10

Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study.

Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors.

Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.

Computational study of energetic nitrogen-rich derivatives of 1,1′- and 5,5′-bridged ditetrazoles.

Methylation of zebularine investigated using density functional theory calculations.

Empirical prediction of protein p K<sub>a</sub>values with residue mutation.

Toward robust computational electrochemical predicting the environmental fate of organic pollutants.

PyADF - A scripting framework for multiscale quantum chemistry.

Dipole preserving and polarization consistent charges.

How to find an optimum cluster size through topological site properties: MoS <sub>x</sub>model clusters.

Calculation of free energy landscapes: A histogram reweighted metadynamics approach.

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons.

Automated RNA tertiary structure prediction from secondary structure and low-resolution restraints.

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors.

Efficiency of tabu-search-based conformational search algorithms.

Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields.

Electron localization and delocalization indices for solids.

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations.

Parameterization of Org27569: An allosteric modulator of the cannabinoid CB<sub>1</sub> G protein-coupled receptor.

Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice.

Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.

π-π interaction of quinacridone derivatives.

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O<sub>2</sub>.

Fast docking using the CHARMM force field with EADock DSS.

Acceleration of a QM/MM-QMC simulation using GPU.