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Journal of Computational Chemistry|November 20, 2016
On the importance of composite protein multiple ligand interactions in protein pocketsSam Tonddast-Navaei, Bharath Srinivasan, Jeffrey SkolnickJournal of Computational Chemistry|November 22, 2016
Computing infrared spectra of proteins using the exciton modelFouad S Husseini, David Robinson, Neil T Hunt, et al.Journal of Computational Chemistry|November 25, 2016
Influence of the dipolar interactions on the relative stability in spin crossover systemsSalvador Cardona-Serra, Stefano SanvitoJournal of Computational Chemistry|October 9, 2016
Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo methodYouhan Lee, Roberta Poloni, Jihan KimJournal of Computational Chemistry|October 21, 2016
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldNoor Asidah Mohamed, Richard T Bradshaw, Jonathan W EssexJournal of Computational Chemistry|February 6, 2014
A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexesShu-Shi Li, Cui-Ying Huang, Jiao-Jiao Hao, et al.Journal of Computational Chemistry|February 6, 2014
The reliability of DFT methods to predict electronic structures and minimum energy crossing point for [Fe(IV)O](OH)2 models: a comparison study with MCQDPT methodKun Liu, Yu-Xue Li, Jia-Ling Su, et al.Journal of Computational Chemistry|February 6, 2014
Explicit proton transfer in classical molecular dynamics simulationsMaarten G Wolf, Gerrit GroenhofJournal of Computational Chemistry|March 11, 2014
Cooperativity and cluster growth patterns in acetonitrile: a DFT studyKarunakaran Remya, Cherumuttathu H SureshJournal of Computational Chemistry|March 12, 2014
Rapid determination of RMSDs corresponding to macromolecular rigid body motionsPetr Popov, Sergei GrudininPageof 598