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Journal of Chemical Theory and Computation|July 17, 2012
Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesAhmet Bakan, Neysa Nevins, Ami S Lakdawala, et al.Journal of the American Chemical Society|January 5, 2006
Crossover point between dialkoxy disulfides (ROSSOR) and thionosulfites ((RO)2S=S): prediction, synthesis, and structureEli Zysman-Colman, Neysa Nevins, Nicolas Eghbali, et al.BMC Chemical Biology|November 17, 2001
Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)Ami Lakdawala, Minmin Wang, Neysa Nevins, et al.Journal of Computer-Aided Molecular Design|October 29, 2021
Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challengeMatthew N Bahr, Aakankschit Nandkeolyar, John K Kenna, et al.Biochemistry|August 30, 2012
The amino-acid substituents of dipeptide substrates of cathepsin C can determine the rate-limiting steps of catalysisJon K Rubach, Guanglei Cui, Jessica L Schneck, et al.Nature Communications|March 18, 2022
Human rhinovirus promotes STING trafficking to replication organelles to promote viral replicationMartha Triantafilou, Joshi Ramanjulu, Lee M Booty, et al.Journal of Medicinal Chemistry|February 18, 2010
Molecular shape and medicinal chemistry: a perspectiveAnthony Nicholls, Georgia B McGaughey, Robert P Sheridan, et al.Journal of Computer-Aided Molecular Design|January 12, 2019
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankingsZied Gaieb, Conor D Parks, Michael Chiu, et al.Bioorganic & Medicinal Chemistry Letters|July 8, 2011
Azepanone-based inhibitors of human cathepsin S: optimization of selectivity via the P2 substituentJeffrey K Kerns, Hong Nie, William Bondinell, et al.The FEBS Journal|June 10, 2019
Characterization of P. falciparum dipeptidyl aminopeptidase 3 specificity identifies differences in amino acid preferences between peptide-based substrates and covalent inhibitorsLaura E de Vries, Mateo I Sanchez, Katarzyna Groborz, et al.Pageof 2