Works matching IS 0920654X AND DT 2020 AND VI 34 AND IP 6

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:

Procacci, Piero

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:

Khanna, Vikram;
Monroe, Jacob I.;
Doherty, Michael F.;
Peters, Baron

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:

Ashida, Takeshi;
Kikuchi, Takeshi

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:

Kuder, Kamil J.;
Michalik, Ilona;
Kieć-Kononowicz, Katarzyna;
Kolb, Peter

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:

Kovář, Petr;
Škoda, Jakub;
Pospíšil, Miroslav;
Melánová, Klára;
Svoboda, Jan;
Beneš, Ludvík;
Kutálek, Petr;
Zima, Vítězslav;
Bureš, Filip

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:

López-López, Edgar;
Rabal, Obdulia;
Oyarzabal, Julen;
Medina-Franco, José L.

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:

Rajan, Ravi Kumar;
Ramanathan, M.

Publication type:

Article