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Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 6

Results: 6

1

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 707, doi. 10.1007/s10822-021-00396-4

By:

Mills, Alberto;
Gago, Federico

Publication type:

Article

2

Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 751, doi. 10.1007/s10822-021-00393-7

By:

Agamennone, Mariangela;
Storchi, Loriano;
Marrone, Alessandro;
Paciotti, Roberto

Publication type:

Article

3

Exploring aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction: an in silico study.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 695, doi. 10.1007/s10822-021-00391-9

By:

Luise, Chiara;
Robaa, Dina;
Sippl, Wolfgang

Publication type:

Article

4

CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 737, doi. 10.1007/s10822-021-00390-w

By:

Marchand, Jean-Rémy;
Pirard, Bernard;
Ertl, Peter;
Sirockin, Finton

Publication type:

Article

5

Improving virtual screening results with MM/GBSA and MM/PBSA rescoring.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 731, doi. 10.1007/s10822-021-00389-3

By:

Sahakyan, Harutyun

Publication type:

Article

6

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 721, doi. 10.1007/s10822-021-00388-4

By:

Casbarra, Lorenzo;
Procacci, Piero

Publication type:

Article