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Journal of the American Chemical Society|July 16, 2008
Atomistic insights into rhodopsin activation from a dynamic modelIrina G Tikhonova, Robert B Best, Stanislav Engel, et al.Nature Computational Science|January 4, 2024
Machine-guided path sampling to discover mechanisms of molecular self-organizationHendrik Jung, Roberto Covino, A Arjun, et al.Proceedings of the National Academy of Sciences of the United States of America|May 12, 2016
F1-ATPase conformational cycle from simultaneous single-molecule FRET and rotation measurementsMitsuhiro Sugawa, Kei-Ichi Okazaki, Masaru Kobayashi, et al.Angewandte Chemie (International Ed. in English)|February 3, 2016
How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics SimulationsShu-Hua Xia, Ganglong Cui, Wei-Hai Fang, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 23, 2015
Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily RelationshipsJens Willwacher, Berit Heggen, Conny Wirtz, et al.Journal of Computational Chemistry|May 8, 2019
QM/MM study of the taxadiene synthase mechanismJeaphianne P M van Rijn, Andrés M Escorcia, Walter ThielThe Journal of Physical Chemistry. B|June 23, 2009
QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450camMuhannad Altarsha, Dongqi Wang, Tobias Benighaus, et al.The Journal of Physical Chemistry. B|October 28, 2010
Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1Ya-Wen Hsiao, Elsa Sanchez-Garcia, Markus Doerr, et al.Journal of Computational Chemistry|July 2, 2015
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modelingTatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.Molecular Simulation|December 25, 2018
On the convergence of multi-scale free energy simulationsGerhard König, Bernard R Brooks, Walter Thiel, et al.Pageof 59