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  • Currently displaying 21 - 40 of 19885 publications
Statistical and machine learning approaches to predicting protein-ligand interactions.
LJ Colwell
– Current opinion in structural biology
The Engineering of Chemical Synthesis: Humans and Machines Working in Harmony.
SV Ley
– Angew Chem Int Ed Engl
Tunable Pentapeptide Self-Assembled β-Sheet Hydrogels.
DE Clarke, CDJ Parmenter, OA Scherman
– Angew Chem Int Ed Engl
How Can Changing the Bridgehead Affect the Properties of Tripodal Ligands?
AJ Plajer, AL Colebatch, FJ Rizzuto, P Pröhm, AD Bond, R García-Rodríguez, D Wright
– Angew Chem Int Ed Engl
Molecular determinants of the interaction of EGCG with ordered and disordered proteins
G Fusco, M Sanz-Hernandez, FS Ruggeri, M Vendruscolo, CM Dobson, A De Simone
– Biopolymers
Exploring the role of post-translational modifications in regulating α-synuclein interactions by studying the effects of phosphorylation on nanobody binding
F El Turk, E De Genst, T Guilliams, B Fauvet, M Hejjaoui, J Di Trani, A Chiki, A Mittermaier, M Vendruscolo, HA Lashuel, CM Dobson
– Protein Science
Ethanol Controls the Self-Assembly and Mesoscopic Properties of Human Insulin Amyloid Spherulites
V Vetri, F Piccirilli, J Krausser, G Buscarino, U Łapińska, B Vestergaard, A Zaccone, V Foderà
– J Phys Chem B
Toxic HypF-N Oligomers Selectively Bind the Plasma Membrane to Impair Cell Adhesion Capability.
R Oropesa-Nuñez, S Keshavan, S Dante, A Diaspro, B Mannini, C Capitini, C Cecchi, M Stefani, F Chiti, C Canale
– Biophys J
Distinct thermodynamic signatures of oligomer generation in the aggregation of the amyloid-β peptide
SIA Cohen, R Cukalevski, TCT Michaels, A Šarić, M Törnquist, M Vendruscolo, CM Dobson, AK Buell, TPJ Knowles, S Linse
– Nature Chemistry
A structural ensemble modulation mechanism of small molecule binding to disordered proteins
GT Heller, M Bonomi, M Vendruscolo
– Journal of molecular biology
Relating the tableting behavior of piroxicam polytypes to their crystal structures using energy-vector models.
PP Upadhyay, CC Sun, AD Bond
– Int J Pharm
Comparative Analysis of Nanobody Sequence and Structure Data.
LS Mitchell, LJ Colwell
– Proteins
Energy Landscapes for the Aggregation of Aβ17-42.
K Röder, DJ Wales
– Journal of the American Chemical Society
Chemo- and Regioselective Lysine Modification on Native Proteins.
MJ Matos, BL Oliveira, N Martínez-Sáez, A Guerreiro, PMSD Cal, J Bertoldo, M Maneiro, E Perkins, J Howard, MJ Deery, JM Chalker, F Corzana, G Jiménez-Osés, GJL Bernardes
– Journal of the American Chemical Society
Microbiome-host systems interactions: protective effects of propionate upon the blood-brain barrier.
L Hoyles, T Snelling, U-K Umlai, JK Nicholson, SR Carding, RC Glen, S McArthur
– Microbiome
Special Issue: Cheminformatics in Drug Discovery.
A Bender, N Brown
– ChemMedChem
Photonic Resins: Designing Optical Appearance via Block Copolymer Self-Assembly
DP Song, G Jacucci, F Dundar, A Naik, HF Fei, S Vignolini, JJ Watkins
– Macromolecules
A fragment-based approach to targeting inosine-5´- monophosphate dehydrogenase (IMPDH) from Mycobacterium tuberculosis
A Trapero, A Pacitto, V Singh, M Sabbah, AG Coyne, V Mizrahi, TL Blundell, DB Ascher, C Abell
– J Med Chem
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
MJ Willatt, M Ceriotti, SC Althorpe
– The Journal of chemical physics
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials
GC Sosso, VL Deringer, SR Elliott, G Csányi
– Molecular Simulation