Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space-Reference-Cited by-同舟云学术

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Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space

Published:2014-05-23 Issue:6 Volume:10 Page:2557-2568
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pisani Pasquale¹,Piro Paolo²,Decherchi Sergio¹,Bottegoni Giovanni¹,Sona Diego²,Murino Vittorio²,Rocchia Walter¹,Cavalli Andrea¹³

Affiliation:

1. Department of Drug Discovery and Development, Istituto Italiano di Tecnologia, via Morego, 30, 16163 Genova, Italy

2. Pattern Analysis and Computer Vision, Istituto Italiano di Tecnologia, via Morego, 30, 16163 Genova, Italy

3. Dept. of Pharmacy and Biotechnology, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400947t

Reference53 articles.

1. The role of dynamic conformational ensembles in biomolecular recognition

2. Selected-fit versus induced-fit protein binding: Kinetic differences and mutational analysis

3. Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

4. Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding

5. Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance

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