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Journal of Computational Chemistry|May 26, 2018
When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atomsMilena Petković, Đura Nakarada, Mihajlo EtinskiJournal of Computational Chemistry|January 15, 2010
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I. The methodUrszula Kozłowska, Adam Liwo, Harold A ScheragaJournal of Computational Chemistry|January 19, 2010
DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2 model catalystJúlio C S da Silva, Roberta P Dias, Wagner B de Almeida, et al.Journal of Computational Chemistry|January 19, 2010
Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferasePolina Georgieva, Fahmi HimoJournal of Computational Chemistry|January 21, 2010
New implementations of MRCI in semiempirical frameworksYibo Lei, Bingbing Suo, Yusheng Dou, et al.Journal of Computational Chemistry|January 21, 2010
Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulationG Cilpa, M T Hyvönen, A Koivuniemi, et al.Journal of Computational Chemistry|January 21, 2010
Protein-protein docking by shape-complementarity and property matchingTim Geppert, Ewgenij Proschak, Gisbert SchneiderJournal of Computational Chemistry|May 11, 2017
An alternative to the "Star Path" enhancement of the ADMA linear scaling method for protein modelingPaul G Mezey, Zoltan AntalJournal of Computational Chemistry|May 11, 2017
Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reactionIan L Rogers, Kevin J NaidooJournal of Computational Chemistry|May 9, 2017
Current density analysis of electron transport through molecular wires in open quantum systemsDaijiro Nozaki, Wolf Gero SchmidtPageof 593