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Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA Complexes.

Journal of chemical theory and computation - 12 Dec 2017

Gapsys Vytautas, de Groot Bert L

Abstract excerpt

Nucleotide-sequence-dependent interactions between proteins and DNA are responsible for a wide range of gene regulatory functions. Accurate and generalizable methods to evaluate the strength of protein-DNA binding have long been sought. While numerous computational approaches have been developed, most of them require fitting parameters to experimental data to a certain degree, e.g., machine learning algorithms or...

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PMID: 29125747
DOI: 10.1021/acs.jctc.7b00849

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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