Optimizing Multisite λ‑Dynamics Throughput with Charge Renormalization

With the ability to sample combinations of alchemical perturbations at multiple sites off a small molecule core, multisite λ-dynamics (MSλD) has become an attractive alternative to conventional alchemical free energy methods for exploring large combinatorial chemical spaces. However, current softwar...

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Veröffentlicht in:	Journal of chemical information and modeling 2022-03, Vol.62 (6), p.1479-1488
Hauptverfasser:	Vilseck, Jonah Z, Cervantes, Luis F, Hayes, Ryan L
Format:	Artikel
Sprache:	eng
Schlagworte:	CAD Combinatorial analysis Computational Chemistry Computer aided design Drug Design Energy methods Entropy Free energy Functional groups Ligands Molecular Dynamics Simulation Perturbation Thermodynamics Topology Workflow
Online-Zugang:	Volltext
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