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Journal of Computational Chemistry|October 7, 2014
Structural evolution of small gold clusters doped by one and two boron atomsRafael Grande-Aztatzi, Paulina R Martínez-Alanis, José Luis Cabellos, et al.Journal of Computational Chemistry|October 1, 2014
Efficient calculation of relative binding free energies by umbrella sampling perturbationFabian Zeller, Martin ZachariasJournal of Computational Chemistry|October 2, 2014
Exploiting space-group symmetry in fragment-based molecular crystal calculationsYonaton Heit, Gregory J O BeranJournal of Computational Chemistry|September 13, 2014
Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural networkJames Lyons, Abdollah Dehzangi, Rhys Heffernan, et al.Journal of Computational Chemistry|September 13, 2014
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured watersNohad Gresh, Krystel El Hage, David Perahia, et al.Journal of Computational Chemistry|October 11, 2014
Enhanced sampling simulations of DNA step parametersAleksandra Karolak, Arjan van der VaartJournal of Computational Chemistry|May 31, 2013
The performance of density functional and wavefunction-based methods for 2D and 3D structures of Au10Daniel A Götz, Rolf Schäfer, Peter SchwerdtfegerJournal of Computational Chemistry|June 19, 2013
A morphometric approach for the accurate solvation thermodynamics of proteins and ligandsYuichi Harano, Roland Roth, Shuntaro ChibaJournal of Computational Chemistry|May 25, 2013
129Xe NMR chemical shift in Xe@C60 calculated at experimental conditions: essential role of the relativity, dynamics, and explicit solventStanislav Standara, Petr Kulhánek, Radek Marek, et al.Journal of Computational Chemistry|June 7, 2013
A parallel finite element simulator for ion transport through three-dimensional ion channel systemsBin Tu, Minxin Chen, Yan Xie, et al.Pageof 598