Paiardi G, Milanesi M, Wade RC, D’Ursi P, Rusnati M (2021).Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2, Cell Chemical Biology 28(5):686-698.e7 1215 Berger B, Amaral M, Kokh DB, Nunes-Alves A, Musil D, Heinrich T, Schröder M, Neil R, Wang J, Navratilova I, Bomke J, Elkins JM, Müller S, Frech M, Wade RC, Knapp S (2021).Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics, J. Glaser M, Bruce NJ, Han SB, Wade RC (2021).Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics, J. Reinhardt M, Bruce NJ, Kokh DB, Wade RC (2021).A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics, ACS Pharmacol. Gossen J, Albani S, Hanke A, Joseph BP, Bergh C, Kuzikov M, Costanzi E, Manelfi C, Storici P, Gribbon P, Beccari AR, Talarico C, Spyrakis F, Lindahl E, Zaliani A, Carloni P, Wade RC, Musiani F, Kokh DB, Rossetti G (2021).Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis, J. Nunes-Alves A, Ormersbach F, Wade RC (2021).Cholenic acid derivative UniPR1331 impairs tumor angiogenesis via blockade of VEGF/VEGFR2 in addition to Eph/ephrin, Cancer Gene Ther 1283 Rusnati M, Paiardi G, Tobia C, Urbinati C, Lodola A, D’Ursi P, Corrado M, Castelli R, Wade RC, Tognolini M, Chiodelli P (2021).DNA sequence-dependent positioning of the linker histone in a nucleosome: A single-pair FRET study, Biophysical Journal 120(17):3747-3763 1276 De M, Öztürk MA, Isbaner S, Tóth K, Wade RC (2021).G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations, J. Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics, J. Bianciotto M, Gkeka P, Kokh DB, Wade RC, Minoux H (2021).Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson’s disease, npj Genom. Aslam M, Kandasamy N, Ullah A, Paramasivam N, Öztürk MA, Naureen S, Arshad A, Badshah M, Khan K, Wajid M, Abbasi R, Ilyas M, Eils R, Schlesner M, Wade RC, Ahmad N, Engelhardt Jv (2021). An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase, Commun Biol 4(1),55 1165
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