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Journal of Computational Chemistry|December 1, 2016
Residue-centric modeling and design of saccharide and glycoconjugate structuresJason W Labonte, Jared Adolf-Bryfogle, William R Schief, et al.Journal of Computational Chemistry|December 3, 2016
Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional programDanny Schlüns, Mirko Franchini, Andreas W Götz, et al.Journal of Computational Chemistry|September 29, 2016
A kinetic chain growth algorithm in coarse-grained simulationsHong Liu, You-Liang Zhu, Zhong-Yuan Lu, et al.Journal of Computational Chemistry|February 23, 2008
The minimized dead-end elimination criterion and its application to protein redesign in a hybrid scoring and search algorithm for computing partition functions over molecular ensemblesIvelin Georgiev, Ryan H Lilien, Bruce R DonaldJournal of Computational Chemistry|February 14, 2008
Blue shifts of the C-H stretching vibrations in hydrogen-bonded and protonated trimethylamine. Effect of hyperconjugation on bond propertiesAsit K Chandra, Salma Parveen, Subojit Das, et al.Journal of Computational Chemistry|February 14, 2008
Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experimentsRiccardo Chelli, Victor V Volkov, Roberto RighiniJournal of Computational Chemistry|February 14, 2008
Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis setsPablo Echenique, José Luis AlonsoJournal of Computational Chemistry|February 14, 2008
First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO(2)N (A = Ca, Sr, Ba; B = Ta, Nb)Holger Wolff, Richard DronskowskiJournal of Computational Chemistry|February 6, 2014
Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storageSateesh Bandaru, Niall J English, Andrew D Phillips, et al.Journal of Computational Chemistry|March 12, 2014
Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand-receptor interactionsAnita Plazinska, Wojciech Plazinski, Krzysztof JozwiakPageof 593