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Works matching IS 0920654X AND DT 2018 AND VI 32 AND IP 6

Results: 5

1

Prediction of partition and distribution coefficients in various solvent pairs with COSMO-RS.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 6, p. 711, doi. 10.1007/s10822-018-0125-y

By:

Tshepelevitsh, Sofja;
Hernits, Kertu;
Leito, Ivo

Publication type:

Article

2

Touching proteins with virtual bare hands.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 6, p. 703, doi. 10.1007/s10822-018-0123-0

By:

Ratamero, Erick Martins;
Bellini, Dom;
Dowson, Christopher G.;
Römer, Rudolf A.

Publication type:

Article

3

Molecular insight on the non-covalent interactions between carbapenems and L,D-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 6, p. 687, doi. 10.1007/s10822-018-0121-2

By:

Ntombela, Thandokuhle;
Fakhar, Zeynab;
Ibeji, Collins U.;
Govender, Thavendran;
Maguire, Glenn E. M.;
Lamichhane, Gyanu;
Kruger, Hendrik G.;
Honarparvar, Bahareh

Publication type:

Article

4

A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 6, p. 671, doi. 10.1007/s10822-018-0120-3

By:

Cholko, Timothy;
Chen, Wei;
Tang, Zhiye;
Chang, Chia-en A.

Publication type:

Article

5

Role of protein structure and the role of individual fingers in zinc finger protein-DNA recognition: a molecular dynamics simulation study and free energy calculations.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 6, p. 657, doi. 10.1007/s10822-018-0119-9

By:

Hamed, Mazen Y.

Publication type:

Article