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Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2019, Volume 59, Issue 6, pp. 2690 - 2701
Physics-based prediction of proteinligand binding affinities for a congeneric series of ligands in lead optimization requires their geometries as a first step.... 
FREE-ENERGY CALCULATIONS | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PROTEIN | DOCKING | ALGORITHM | COMPUTER SCIENCE, INFORMATION SYSTEMS | MODEL | CHARMM | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-MECHANICS | PREDICTION | Proteins | Substructures | Binding | Data sets | Scoring | Ligands | Affinity | Lead compounds | Crystallography | Optimization
Journal Article
Biophysical Journal, ISSN 0006-3495, 09/2010, Volume 99, Issue 5, pp. 1684 - 1684
Journal Article
Biophysical Journal, ISSN 0006-3495, 9/2010, Volume 99, Issue 5, pp. 1684 - 1684
Journal Article
Biophysical Journal, ISSN 0006-3495, 09/2010, Volume 99, Issue 5, p. 1684
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2010, Volume 114, Issue 40, pp. 12981 - 12994
Journal Article
Biophysical Journal, ISSN 0006-3495, 10/2009, Volume 97, Issue 7, p. 2070
Using replica exchange molecular dynamics simulations and the implicit solvent model we probed binding of ibuprofen to A[beta].sub.10-40 monomers and amyloid... 
Chemical properties | Peptides | Analysis | Pharmacy | Ibuprofen | Molecules | Biophysics | Nonsteroidal anti-inflammatory drugs | Simulation | Binding sites
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 11/2010, Volume 114, Issue 46, p. 15394
Journal Article
Biophysical Journal, ISSN 0006-3495, 09/2010, Volume 99, Issue 5, p. 1684
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2013, Volume 139, Issue 5, pp. 055105 - 055105
Journal Article
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