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Works matching IS 0920654X AND DT 2022 AND VI 36 AND IP 4

Results: 4

1

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 313, doi. 10.1007/s10822-022-00453-6

By:

Hsu, Wei-Tse;
Ramirez, Dominique A.;
Sammakia, Tarek;
Tan, Zhongping;
Shirts, Michael R.

Publication type:

Article

2

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 291, doi. 10.1007/s10822-022-00452-7

By:

Grosjean, Harold;
Işık, Mehtap;
Aimon, Anthony;
Mobley, David;
Chodera, John;
von Delft, Frank;
Biggin, Philip C

Publication type:

Article

3

Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 279, doi. 10.1007/s10822-022-00451-8

By:

Meelua, Wijitra;
Oláh, Julianna;
Jitonnom, Jitrayut

Publication type:

Article

4

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 263, doi. 10.1007/s10822-022-00443-8

By:

Hudson, Phillip S.;
Aviat, Félix;
Meana-Pañeda, Rubén;
Warrensford, Luke;
Pollard, Benjamin C.;
Prasad, Samarjeet;
Jones, Michael R.;
Woodcock, H. Lee;
Brooks, Bernard R.

Publication type:

Article