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Journal of Molecular Modeling|August 27, 2018
Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentationCheng-Da Wu, Wen-Xiang JiangJournal of Molecular Modeling|August 29, 2018
Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT frameworkAnand Mohan Verma, Nanda KishoreJournal of Molecular Modeling|June 11, 2014
On the large σ-hyperconjugation in alkanes and alkenesJudy I-Chia Wu, Changwei Wang, William Chadwick McKee, et al.Journal of Molecular Modeling|June 11, 2014
Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitionsPavel Mach, Šimon Budzák, György Juhász, et al.Journal of Molecular Modeling|June 18, 2014
Understanding electrostatic and steric requirements related to hypertensive action of AT(1) antagonists using molecular modeling techniquesDanielle da C Silva, Vinicius G Maltarollo, Emmanuela Ferreira de Lima, et al.Journal of Molecular Modeling|June 18, 2014
Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR studyPharit Kamsri, Auradee Punkvang, Patchareenart Saparpakorn, et al.Journal of Molecular Modeling|October 12, 2012
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agentRamin Miri, Nima Razzaghi-asl, Mohammad K MohammadiJournal of Molecular Modeling|October 12, 2012
Binding to the lipid monolayer induces conformational transition in Aβ monomerSeongwon Kim, Dmitri K KlimovJournal of Molecular Modeling|October 12, 2012
Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2M Merced Montero-Campillo, Al Mokhtar Lamsabhi, Otilia Mó, et al.Journal of Molecular Modeling|March 19, 2015
Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosisDurairaj Sherlin, Sharmila AnishettyPageof 696