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Proceedings of the National Academy of Sciences of the United States of America|June 13, 2018
All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosomeLorenzo Casalino, Giulia Palermo, Angelo Spinello, et al.The Journal of Chemical Physics|January 11, 2005
Variational optimization of effective atom centered potentials for molecular propertiesO Anatole von Lilienfeld, Ivano Tavernelli, Ursula Rothlisberger, et al.Journal of Chemical Theory and Computation|November 24, 2015
Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals CorrectionsI-Chun Lin, Ari P Seitsonen, Ivano Tavernelli, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 6, 2016
Genetic-Algorithm-Based Optimization of a Peptidic Scaffold for Sequestration and Hydration of CO<sub>2</sub>Elizabeth Brunk, Marta A S Perez, Prashanth Athri, et al.Chimia|May 2, 2025
Multiscale Molecular Dynamics Simulations with the MiMiC FrameworkAndrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen, et al.Journal of the American Chemical Society|November 26, 2004
A molecular spring for visionUte F Röhrig, Leonardo Guidoni, Alessandro Laio, et al.Journal of Chemical Theory and Computation|November 14, 2023
Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics SimulationsMurat Kılıç, Polydefkis Diamantis, Sophia K Johnson, et al.Journal of Chemical Theory and Computation|November 27, 2015
Accurate DFT Descriptions for Weak Interactions of Molecules Containing SulfurPhilippe C Aeberhard, J Samuel Arey, I-Chun Lin, et al.Biochemistry|May 22, 2014
A mechanochemical switch to control radical intermediatesElizabeth Brunk, Whitney F Kellett, Nigel G J Richards, et al.The Journal of Physical Chemistry Letters|March 11, 2021
Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr<sub>3</sub> at Low TemperatureAriadni Boziki, M Ibrahim Dar, Gwénolé Jacopin, et al.Pageof 20