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Works matching IS 0920654X AND DT 2022 AND VI 36 AND IP 2

Results: 5

1

Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 141, doi. 10.1007/s10822-022-00441-w

By:

Cui, Mengqi;
Zhang, Kun;
Wu, Ruihan;
Du, Juan

Publication type:

Article

2

Contact networks in RNA: a structural bioinformatics study with a new tool.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 131, doi. 10.1007/s10822-021-00438-x

By:

Roy, Parthajit;
Bhattacharyya, Dhananjay

Publication type:

Article

3

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 117, doi. 10.1007/s10822-021-00436-z

By:

Ries, Benjamin;
Normak, Karl;
Weiß, R. Gregor;
Rieder, Salomé;
Barros, Emília P.;
Champion, Candide;
König, Gerhard;
Riniker, Sereina

Publication type:

Article

4

Benchmarking ensemble docking methods in D3R Grand Challenge 4.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 87, doi. 10.1007/s10822-021-00433-2

By:

Gan, Jessie Low;
Kumar, Dhruv;
Chen, Cynthia;
Taylor, Bryn C.;
Jagger, Benjamin R.;
Amaro, Rommie E.;
Lee, Christopher T.

Publication type:

Article

5

Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 101, doi. 10.1007/s10822-021-00429-y

By:

Waibl, Franz;
Kraml, Johannes;
Fernández-Quintero, Monica L.;
Loeffler, Johannes R.;
Liedl, Klaus R.

Publication type:

Article