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Journal of Computer-Aided Molecular Design|November 29, 2019
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculationsWilliam J Zamora, Silvana Pinheiro, Kilian German, et al.
Drug Discovery Today. Technologies|January 3, 2016
Understanding the kinetics of ligand binding to globins with molecular dynamics simulations: the necessity of multiple state modelsCarolina Estarellas Martin, Constantí Seira Castan, F Javier Luque Garriga, et al.
Organic & Biomolecular Chemistry|November 20, 2024
Syntheses of differentially fluorinated triazole-based 1-deoxysphingosine analogues en route to SphK inhibitorsAdrià Cardona, Varbina Ivanova, Raúl Beltrán-Debón, et al.
The Journal of Organic Chemistry|September 4, 2008
Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactamsIgnacio Soteras, Oscar Lozano, Carmen Escolano, 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.
Accounts of Chemical Research|February 19, 2009
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"Andreas Klamt, Benedetta Mennucci, Jacopo Tomasi, 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.
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