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Journal of Computer-Aided Molecular Design|February 18, 2011
Molecular motions in drug design: the coming age of the metadynamics methodXevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, et al.Journal of Computer-Aided Molecular Design|April 20, 2010
Ligand docking and binding site analysis with PyMOL and Autodock/VinaDaniel Seeliger, Bert L de GrootJournal of Computer-Aided Molecular Design|April 20, 2010
Chemical space sampling by different scoring functions and crystal structuresNatasja Brooijmans, Christine HumbletJournal of Computer-Aided Molecular Design|April 6, 2010
Annular tautomerism: experimental observations and quantum mechanics calculationsAurora J Cruz-Cabeza, Adrian Schreyer, William R PittJournal of Computer-Aided Molecular Design|August 11, 2010
Mechanisms of amphipathic helical peptide denaturation by guanidinium chloride and urea: a molecular dynamics simulation studyFaramarz Mehrnejad, Mahmoud Khadem-Maaref, Mohammad Mehdi Ghahremanpour, et al.Journal of Computer-Aided Molecular Design|August 7, 2010
T-Analyst: a program for efficient analysis of protein conformational changes by torsion anglesRizi Ai, M Qaiser Fatmi, Chia-En A ChangJournal of Computer-Aided Molecular Design|October 1, 2010
Insights into the binding mode and mechanism of action of some atypical retinoids as ligands of the small heterodimer partner (SHP)Marco Cellanetti, Viswanath Gunda, Li Wang, et al.Journal of Computer-Aided Molecular Design|September 24, 2010
Defining scaffold geometries for interacting with proteins: geometrical classification of secondary structure linking regionsTran T Tran, Christina Kulis, Steven M Long, et al.Journal of Computer-Aided Molecular Design|April 9, 2010
Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challengeAndreas Klamt, Michael DiedenhofenJournal of Computer-Aided Molecular Design|May 11, 2010
Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensemblesSo-Jung Park, Irina Kufareva, Ruben AbagyanPageof 264