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Journal of Computational Chemistry|May 13, 2008
Re-examination of structure optimization of off-lattice protein AB models by conformational space annealingJinwoo Lee, Keehyoung Joo, Seung-Yeon Kim, et al.Journal of Computational Chemistry|May 13, 2008
QM/MM vibrational mode trackingCarmen Herrmann, Johannes Neugebauer, Markus ReiherJournal of Computational Chemistry|May 14, 2008
Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenicPere Alemany, Miquel Llunell, Enric CanadellJournal of Computational Chemistry|May 30, 2008
Interplay between anion-pi and hydrogen bonding interactionsDaniel Escudero, Antonio Frontera, David Quiñonero, et al.Journal of Computational Chemistry|April 16, 2014
S(N)1-S(N)2 and S(N)2-S(N)3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chloridesShinichi Yamabe, Guixiang Zeng, Wei Guan, et al.Journal of Computational Chemistry|March 14, 2014
A Bayesian statistical approach of improving knowledge-based scoring functions for protein-ligand interactionsSam Z Grinter, Xiaoqin ZouJournal of Computational Chemistry|March 14, 2014
The reactions of Cr(CO)6, Fe(CO)5, and Ni(CO)4 with O2 yield viable oxo-metal carbonylsZhi Sun, Henry F Schaefer, Yaoming Xie, et al.Journal of Computational Chemistry|March 26, 2014
Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distributionGeorgios C BoulougourisJournal of Computational Chemistry|March 29, 2014
ALMOST: an all atom molecular simulation toolkit for protein structure determinationBiao Fu, Aleksandr B Sahakyan, Carlo Camilloni, et al.Journal of Computational Chemistry|March 25, 2014
Extraction of site-site bridge functions and effective pair potentials from simulations of polar molecular liquidsGennady N Chuev, Ivan Vyalov, Nikolaj GeorgiPageof 598