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

https://doi.org/10.1021/ct400947t
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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Ramachandran Revisited. DFT Energy Surfaces of Diastereomeric Trialanine Peptides in the Gas Phase and Aqueous Solution
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On the Use of Classical Statistical Mechanics in the Treatment of Polymer Chain Conformation
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Short alanine-based peptides may form 310-helices and not α-helices in aqueous solution
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Dihedral angle principal component analysis of molecular dynamics simulations
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High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations
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A self-learning algorithm for biased molecular dynamics
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Preference of Small Molecules for Local Minimum Conformations when Binding to Proteins

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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