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Protein Science : a Publication of the Protein Society|September 18, 2024
Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome P450 2B4Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, et al.Annual Review of Physical Chemistry|February 5, 2020
Chromatosome Structure and Dynamics from Molecular SimulationsMehmet Ali Öztürk, Madhura De, Vlad Cojocaru, et al.Bioinformatics (Oxford, England)|December 14, 2004
ProSAT: functional annotation of protein 3D structuresRazif R Gabdoulline, René Hoffmann, Florian Leitner, et al.Annals of Internal Medicine|June 1, 1984
Oral acyclovir for prevention of herpes simplex virus reactivation after marrow transplantationJ C Wade, B Newton, N Flournoy, et al.Iscience|September 26, 2022
Diffusion of small molecule drugs is affected by surface interactions and crowder proteinsDebabrata Dey, Ariane Nunes-Alves, Rebecca C Wade, et al.Biophysical Journal|September 4, 2007
Mechanism of auxin interaction with Auxin Binding Protein (ABP1): a molecular dynamics simulation studyBranimir Bertosa, Biserka Kojić-Prodić, Rebecca C Wade, et al.The Journal of Chemical Physics|January 3, 2016
On the application of the MARTINI coarse-grained model to immersion of a protein in a phospholipid bilayerGhulam Mustafa, Prajwal P Nandekar, Xiaofeng Yu, et al.Journal of Chemical Theory and Computation|July 12, 2016
Perturbation Approaches for Exploring Protein Binding Site Flexibility to Predict Transient Binding PocketsDaria B Kokh, Paul Czodrowski, Friedrich Rippmann, et al.Journal of Chemical Theory and Computation|February 23, 2023
Scaling Protein-Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid EnvironmentsAinara Claveras Cabezudo, Christina Athanasiou, Alexandros Tsengenes, et al.Drug Discovery Today|May 22, 2026
Where do we go from here? Current state of drug-target binding kinetics and a roadmap to their establishment in drug discovery campaignsSteffen Wolf, Giovanni Bottegoni, Ariane Nunes-Alves, et al.Pageof 53