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Journal of Computational Chemistry|October 27, 2018
Dative and electron-sharing bonding in transition metal compoundsPaul Jerabek, Peter Schwerdtfeger, Gernot FrenkingJournal of Computational Chemistry|October 29, 2018
Single-sequence-based prediction of protein secondary structures and solvent accessibility by deep whole-sequence learningRhys Heffernan, Kuldip Paliwal, James Lyons, et al.Journal of Computational Chemistry|October 29, 2018
Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape explorationWei Chen, Andrew L FergusonJournal of Computational Chemistry|October 29, 2018
Addressing an instability in unrestricted density functional theory direct dynamics simulationsShreyas Malpathak, Xinyou Ma, William L HaseJournal of Computational Chemistry|October 29, 2018
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited statesAdrian F Morrison, Evgeny Epifanovsky, John M HerbertJournal of Computational Chemistry|October 31, 2018
Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP methodHui Li, Di Wang, Xin Zhao, et al.Journal of Computational Chemistry|November 18, 2018
Unrolr: Structural analysis of protein conformations using stochastic proximity embeddingJérôme Eberhardt, Roland H Stote, Annick DejaegereJournal of Computational Chemistry|October 21, 2018
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2 O2 (NHCHCO2 )4 : Scope and applicability of Heisenberg modelTakashi Kawakami, Koichi Miyagawa, Sandeep Sharma, et al.Journal of Computational Chemistry|October 21, 2018
Theoretical study of proton coupled electron transfer reaction in the light state of the AppA BLUF photoreceptorYang Xu, Peng Bao, Kai Song, et al.Journal of Computational Chemistry|November 11, 2018
Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systemsYoshitake Sakae, John E Straub, Yuko OkamotoPageof 598