Works matching IS 0920-654X AND VI 34 AND IP 6 AND DT 2020
Results: 7
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 635, doi. 10.1007/s10822-020-00312-2
- By:
- Publication type:
- Article
Performing solvation free energy calculations in LAMMPS using the decoupling approach.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 641, doi. 10.1007/s10822-020-00303-3
- By:
- Publication type:
- Article
A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase–ligand and FKBP–ligand systems.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 647, doi. 10.1007/s10822-020-00302-4
- By:
- Publication type:
- Article
A Taxicab geometry quantification system to evaluate the performance of in silico methods: a case study on adenosine receptors ligands.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 697, doi. 10.1007/s10822-020-00301-5
- By:
- Publication type:
- Article
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 683, doi. 10.1007/s10822-020-00299-w
- By:
- Publication type:
- Article
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 659, doi. 10.1007/s10822-020-00298-x
- By:
- Publication type:
- Article
Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assay.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 671, doi. 10.1007/s10822-020-00297-y
- By:
- Publication type:
- Article