Works in Journal of Computer-Aided Molecular Design, 2019, Vol 33, Issue 10
Results: 5
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 913, doi. 10.1007/s10822-019-00239-3
- By:
- Publication type:
- Article
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 905, doi. 10.1007/s10822-019-00238-4
- By:
- Publication type:
- Article
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 865, doi. 10.1007/s10822-019-00236-6
- By:
- Publication type:
- Article
Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 887, doi. 10.1007/s10822-019-00235-7
- By:
- Publication type:
- Article
A computational study of the molecular basis of antibiotic resistance in a DXR mutant.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 927, doi. 10.1007/s10822-019-00229-5
- By:
- Publication type:
- Article