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Journal of Chemical Theory and Computation|March 14, 2022
Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA HairpinsPavel Banáš, Daniel Hollas, Marie Zgarbová, et al.Proteins|April 25, 2008
Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin OLeonardo Boechi, Marcelo A Martí, Mario Milani, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 3, 2015
Stereocontrolled Annulations of Indolo[2,3-a]quinolizidine-Derived Lactams with a Silylated Nazarov Reagent: Access to Allo and Epiallo Yohimbine-Type DerivativesFederica Arioli, Maria Pérez, Celeste Are, et al.Journal of Chemical Theory and Computation|December 5, 2015
Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force FieldFrançois Dehez, János G Ángyán, Ignacio Soteras Gutiérrez, et al.Frontiers in Molecular Biosciences|November 22, 2021
Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739Elnaz Aledavood, Aria Gheeraert, Alessia Forte, et al.ACS Nano|September 25, 2013
Dynamical treatment of charge transfer through duplex nucleic acids containing modified adeninesGiorgia Brancolini, Agostino Migliore, Stefano Corni, et al.Nucleic Acids Symposium Series (2004)|September 15, 2009
The use of conformationally rigid nucleoside probes to study the role of sugar pucker and nucleobase orientation in the thrombin binding aptamerHisao Saneyoshi, Stefania Mazzini, Anna Aviñó, et al.Journal of Chemical Information and Modeling|April 16, 2016
Computational Prediction of HIV-1 Resistance to Protease InhibitorsAli Hosseini, Andreu Alibés, Marc Noguera-Julian, et al.Journal of Chemical Theory and Computation|August 14, 2020
Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug DiscoverySanja Zivanovic, Genís Bayarri, Francesco Colizzi, et al.Plos One|May 16, 2017
Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitorsOrnella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, et al.Pageof 50