Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

The accurate and exhaustive description of the conformational ensemble sampled by small molecules in solution, possibly at different physiological conditions, is of primary interest in many fields of medicinal chemistry and computational biology. Recently, we have built an on-line database of compou...

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Bibliographic Details
Main Authors: Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu
Format: Article
Language:English
Published: MDPI AG 2016-01-01
Series:Computation
Subjects:
ampicillin
molecular databases
molecular descriptors
all-atom force fields
molecular dynamics simulations
computer-aided drug design
conformer generation tools
Online Access:http://www.mdpi.com/2079-3197/4/1/5

Internet

http://www.mdpi.com/2079-3197/4/1/5

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