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The Journal of Physical Chemistry. B|October 13, 2025
Transition State Conformations for IDPs: Application to Human Amylin (hIAPP)Nicholas A Carton, Nicolae-Viorel BucheteThe Journal of Chemical Physics|March 8, 2023
Classification of GTP-dependent K-Ras4B active and inactive conformational statesBrajesh Narayan, Christina Kiel, Nicolae-Viorel BucheteThe Journal of Physical Chemistry. B|April 30, 2021
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with MilestoningBrajesh Narayan, Nicolae-Viorel Buchete, Ron ElberJournal of Chemical Theory and Computation|November 26, 2015
Are Peptides Good Two-State Folders?Alexander M Berezhkovskii, Florentina Tofoleanu, Nicolae-Viorel BucheteProtein Science : a Publication of the Protein Society|March 27, 2004
Orientational potentials extracted from protein structures improve native fold recognitionNicolae-Viorel Buchete, John E Straub, Devarajan ThirumalaiACS Chemical Neuroscience|January 13, 2015
Modulation of Alzheimer's Aβ protofilament-membrane interactions by lipid headgroupsFlorentina Tofoleanu, Bernard R Brooks, Nicolae-Viorel BucheteMethods in Molecular Biology (Clifton, N.J.)|May 29, 2019
Computational Opportunities and Challenges in Finding Cyclic Peptide Modulators of Protein-Protein InteractionsFergal Duffy, Nikunj Maheshwari, Nicolae-Viorel Buchete, et al.Frontiers in Drug Delivery|August 21, 2025
Multiscale physics-based in silico modelling of nanocarrier-assisted intravascular drug deliveryNicolae-Viorel Buchete, Iwona Cicha, Sutapa Dutta, et al.The Journal of Chemical Physics|May 14, 2026
Orientation-dependent protein binding at nanoparticle interfacesVigneshwari Karunakaran Annapoorani, Ian Rouse, Vladimir Lobaskin, et al.Progress in Molecular Biology and Translational Science|March 9, 2020
Long-time methods for molecular dynamics simulations: Markov State Models and MilestoningBrajesh Narayan, Ye Yuan, Arman Fathizadeh, et al.Pageof 34