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Works in Journal of Computer-Aided Molecular Design, 2019, Vol 33, Issue 10

Results: 5

1

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:

Hinge, Vijaya Kumar;
Blinov, Nikolay;
Roy, Dipankar;
Wishart, David S.;
Kovalenko, Andriy

Publication type:

Article

2

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:

Roy, Dipankar;
Kovalenko, Andriy

Publication type:

Article

3

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:

Cleves, Ann E.;
Johnson, Stephen R.;
Jain, Ajay N.

Publication type:

Article

4

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:

Macari, Gabriele;
Toti, Daniele;
Polticelli, Fabio

Publication type:

Article

5

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:

Krebs, Fanny S.;
Esque, Jérémy;
Stote, Roland H.

Publication type:

Article