Works in Journal of Computer-Aided Molecular Design, 2017, Vol 31, Issue 10

Results: 7

Co-operative intra-protein structural response due to protein-protein complexation revealed through thermodynamic quantification: study of MDM2-p53 binding.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 891, doi. 10.1007/s10822-017-0057-y

By:

Samanta, Sudipta;
Mukherjee, Sanchita

Publication type:

Article

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 867, doi. 10.1007/s10822-017-0059-9

By:

Genheden, Samuel

Publication type:

Article

Computational design of bio-inspired carnosine-based HOBr antioxidants.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 905, doi. 10.1007/s10822-017-0060-3

By:

Sarrami, Farzaneh;
Yu, Li-Juan;
Karton, Amir

Publication type:

Article

Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 915, doi. 10.1007/s10822-017-0066-x

By:

Sánchez-Murcia, Pedro;
Cortés-Cabrera, Álvaro;
Gago, Federico

Publication type:

Article

Discovery of non-peptidic small molecule inhibitors of cyclophilin D as neuroprotective agents in Aβ-induced mitochondrial dysfunction.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 929, doi. 10.1007/s10822-017-0067-9

By:

Park, Insun;
Londhe, Ashwini;
Lim, Ji;
Park, Beoung-Geon;
Jung, Seo;
Lee, Jae;
Lim, Sang;
No, Kyoung;
Lee, Jiyoun;
Pae, Ae

Publication type:

Article

Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 943, doi. 10.1007/s10822-017-0068-8

By:

Kadukova, Maria;
Grudinin, Sergei

Publication type:

Article

In silico probing and biological evaluation of SETDB1/ESET-targeted novel compounds that reduce tri-methylated histone H3K9 (H3K9me3) level.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 877, doi. 10.1007/s10822-017-0052-3

By:

Park, Insun;
Hwang, Yu;
Kim, TaeHun;
Viswanath, Ambily;
Londhe, Ashwini;
Jung, Seo;
Sim, Kyoung;
Min, Sun-Joon;
Lee, Ji;
Seong, Jihye;
Kim, Yun;
No, Kyoung;
Ryu, Hoon;
Pae, Ae

Publication type:

Article