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

Yazar: Cole, Daniel J., Cabeza de Vaca, Israel, Jorgensen, William L.
Yayımlandı Medchemcomm (2019)

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

Yazar: Dodda, Leela S., Cabeza de Vaca, Israel, Tirado-Rives, Julian, Jorgensen, William L.
Yayımlandı Nucleic Acids Res (2017)

Atomic Level Rendering of DNA-Drug Encounter

Yazar: Lucas, Maria F., Cabeza de Vaca, Israel, Takahashi, Ryoji, Rubio-Martínez, Jaime, Guallar, Víctor
Baskı/Yayın Bilgisi 2014

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

Yazar: Cabeza de Vaca, Israel, Qian, Yue, Vilseck, Jonah Z., Tirado-Rives, Julian, Jorgensen, William L.
Yayımlandı J Chem Theory Comput (2018)

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

Yazar: Andreotti, Giuseppina, Cabeza de Vaca, Israel, Poziello, Angelita, Monti, Maria Chiara, Guallar, Victor, Cubellis, Maria Vittoria
Yayımlandı J Biol Chem (2014)

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

Yazar: Qian, Yue, Cabeza de Vaca, Israel, Vilseck, Jonah Z., Cole, Daniel J., Tirado-Rives, Julian, Jorgensen, William L.
Yayımlandı J Phys Chem B (2019)

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

Yazar: Valdés, James J., Schwarz, Alexandra, Cabeza de Vaca, Israel, Calvo, Eric, Pedra, Joao H. F., Guallar, Victor, Kotsyfakis, Michalis
Baskı/Yayın Bilgisi 2013

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

Yazar: Kopečná, Jana, Cabeza de Vaca, Israel, Adams, Nathan B. P., Davison, Paul A., Brindley, Amanda A., Hunter, C. Neil, Guallar, Victor, Sobotka, Roman
Yayımlandı J Biol Chem (2015)

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

Yazar: 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.
Yayımlandı ACS Med Chem Lett (2020)