Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields

Por Cole, Daniel J., Cabeza de Vaca, Israel, Jorgensen, William L.
Publicado no Medchemcomm (2019)

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

Por Dodda, Leela S., Cabeza de Vaca, Israel, Tirado-Rives, Julian, Jorgensen, William L.
Publicado no Nucleic Acids Res (2017)

Atomic Level Rendering of DNA-Drug Encounter

Por Lucas, Maria F., Cabeza de Vaca, Israel, Takahashi, Ryoji, Rubio-Martínez, Jaime, Guallar, Víctor
Publicado em 2014

Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding

Por Cabeza de Vaca, Israel, Qian, Yue, Vilseck, Jonah Z., Tirado-Rives, Julian, Jorgensen, William L.
Publicado no J Chem Theory Comput (2018)

Conformational Response to Ligand Binding in Phosphomannomutase2: INSIGHTS INTO INBORN GLYCOSYLATION DISORDER

Por Andreotti, Giuseppina, Cabeza de Vaca, Israel, Poziello, Angelita, Monti, Maria Chiara, Guallar, Victor, Cubellis, Maria Vittoria
Publicado no J Biol Chem (2014)

Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Drug-like Inhibitor

Por Qian, Yue, Cabeza de Vaca, Israel, Vilseck, Jonah Z., Cole, Daniel J., Tirado-Rives, Julian, Jorgensen, William L.
Publicado no J Phys Chem B (2019)

Tryptogalinin Is a Tick Kunitz Serine Protease Inhibitor with a Unique Intrinsic Disorder

Por Valdés, James J., Schwarz, Alexandra, Cabeza de Vaca, Israel, Calvo, Eric, Pedra, Joao H. F., Guallar, Victor, Kotsyfakis, Michalis
Publicado em 2013

Porphyrin Binding to Gun4 Protein, Facilitated by a Flexible Loop, Controls Metabolite Flow through the Chlorophyll Biosynthetic Pathway

Por Kopečná, Jana, Cabeza de Vaca, Israel, Adams, Nathan B. P., Davison, Paul A., Brindley, Amanda A., Hunter, C. Neil, Guallar, Victor, Sobotka, Roman
Publicado no J Biol Chem (2015)

Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2

Por Ghahremanpour, Mohammad M., Tirado-Rives, Julian, Deshmukh, Maya, Ippolito, Joseph A., Zhang, Chun-Hui, Cabeza de Vaca, Israel, Liosi, Maria-Elena, Anderson, Karen S., Jorgensen, William L.
Publicado no ACS Med Chem Lett (2020)