A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level

A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level

Optimization of the enthalpy component of binding thermodynamics of drug candidates is a successful pathway of rational molecular design. However, the large size and missing hydration structure of target-ligand complexes often hinder such optimizations with quantum mechanical (QM) methods. At the sa...

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Bibliographic Details
Main Authors: István Horváth, Norbert Jeszenői, Mónika Bálint, Gábor Paragi, Csaba Hetényi
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:International Journal of Molecular Sciences
Subjects:
peptide
interaction
design
affinity
optimization
binding
water
structure
correlation
Online Access:https://www.mdpi.com/1422-0067/20/18/4384

Internet

https://www.mdpi.com/1422-0067/20/18/4384

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