Katarina Roos

Structure of a ribonucleotide reductase R2 protein radical

Lebrette, Hugo; Srinivas, Vivek; John, Juliane; Aurelius, Oskar et al.

Part of Science, p. 109-113, 2023

• DOI for Structure of a ribonucleotide reductase R2 protein radical

Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

Vasile, Silvana; Roos, Katarina

Part of ACS Omega, p. 21438-21449, 2023

• DOI for Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors
• Download full text (pdf) of Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Roos, Katarina; Wu, Chuanjie; Damm, Wolfgang; Reboul, Mark et al.

Part of Journal of Chemical Theory and Computation, p. 1863-1874, 2019

• DOI for OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
• Download full text (pdf) of OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Structure of a ribonucleotide reductase R2 protein radical

Lebrette, Hugo; Srinivas, Vivek; John, Juliane; Aurelius, Oskar et al.

Part of Science, p. 109-113, 2023

• DOI for Structure of a ribonucleotide reductase R2 protein radical

Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

Vasile, Silvana; Roos, Katarina

Part of ACS Omega, p. 21438-21449, 2023

• DOI for Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors
• Download full text (pdf) of Understanding the Structure-Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Roos, Katarina; Wu, Chuanjie; Damm, Wolfgang; Reboul, Mark et al.

Part of Journal of Chemical Theory and Computation, p. 1863-1874, 2019

• DOI for OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
• Download full text (pdf) of OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules