Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route-Reference-Cited by-同舟云学术

Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route

Published:2013-04-26 Issue:18 Volume:34 Page:1561-1576
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Nicolini Paolo¹,Frezzato Diego²,Gellini Cristina³,Bizzarri Marco³,Chelli Riccardo

Affiliation:

1. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya, Campus Nord B4-B5; E-08034 Barcelona; Spain

2. Dipartimento di Scienze Chimiche; Università di Padova, Via Marzolo 1; I-35131 Padova; Italy

3. Dipartimento di Chimica; Università di Firenze, Via della Lastruccia 3; I-50019 Sesto Fiorentino; Italy

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23286/fullpdf

Reference91 articles.

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2. The Many Roles of Computation in Drug Discovery

3. Hit and lead generation: beyond high-throughput screening

4. Molecular Recognition and Docking Algorithms

5. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

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