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Journal of Computational Chemistry|September 3, 2017
Density functional study of porphyrin distortion effects on redox potential of hemeYasuhiro Imada, Haruki Nakamura, Yu TakanoJournal of Computational Chemistry|July 9, 2016
Water molecules inside protein structure affect binding of monosaccharides with HIV-1 antibody 2G12Kaori Ueno-Noto, Keiko TakanoJournal of Computational Chemistry|February 22, 2018
CAMERRA: An analysis tool for the computation of conformational dynamics by evaluating residue-residue associationsQuentin R Johnson, Richard J Lindsay, Tongye ShenJournal of Computational Chemistry|February 23, 2018
Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculationsJoachim Laun, Daniel Vilela Oliveira, Thomas BredowJournal of Computational Chemistry|February 20, 2018
Power transformations improve interpolation of grids for molecular mechanics interaction energiesDavid D L MinhJournal of Computational Chemistry|March 3, 2018
High performance collision cross section calculation-HPCCSLeandro Zanotto, Gabriel Heerdt, Paulo C T Souza, et al.Journal of Computational Chemistry|March 3, 2018
Steered molecular dynamics simulations for uncovering the molecular mechanisms of drug dissociation and for drug screening: A test on the focal adhesion kinaseChung F WongJournal of Computational Chemistry|March 6, 2018
Azobenzene-bridged diradical janus nucleobases with photo-converted magnetic properties between antiferromagnetic and ferromagnetic couplingsPeiwen Zhao, Yuxiang BuJournal of Computational Chemistry|March 6, 2018
Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC2Jacek KoputJournal of Computational Chemistry|January 10, 2018
Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysisGiovanni Macetti, Leonardo Lo Presti, Carlo GattiPageof 598