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Organic Letters|June 15, 2013
Amphipathic α-helix mimetics based on a 1,2-diphenylacetylene scaffoldKwan-Young Jung, Kenno Vanommeslaeghe, Maryanna E Lanning, et al.Organic Letters|June 5, 2015
Facile Synthesis of Spirocyclic Lactams from β-Keto Carboxylic AcidsWei Yang, Xianyu Sun, Wenbo Yu, et al.Journal of Chemical Theory and Computation|November 30, 2011
CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modelingOlgun Guvench, Sairam S Mallajosyula, E Prabhu Raman, et al.Journal of Medicinal Chemistry|October 1, 2004
Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interactionJoseph Markowitz, Ijen Chen, Rossi Gitti, et al.Biophysical Journal|July 3, 2014
CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvatureRichard M Venable, Alexander J Sodt, Brent Rogaski, et al.Scientific Data|February 9, 2024
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning ApplicationsDivya B Korlepara, Vasavi C S, Rakesh Srivastava, et al.Journal of Computational Chemistry|December 7, 2021
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force fieldAbhishek A Kognole, Jumin Lee, Sang-Jun Park, et al.Chemistry & Biology|September 1, 2009
Targeting NAD biosynthesis in bacterial pathogens: Structure-based development of inhibitors of nicotinate mononucleotide adenylyltransferase NadDLeonardo Sorci, Yongping Pan, Yvonne Eyobo, et al.Drug Design, Development and Therapy|May 20, 2015
Structure-activity exploration of a small-molecule Lipid II inhibitorSteven Fletcher, Wenbo Yu, Jing Huang, et al.Journal of Chemical Theory and Computation|April 18, 2023
Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic LipidsYalun Yu, Richard M Venable, Jonathan Thirman, et al.Pageof 49