Semantic Scholar Open Access 2023 78 sitasi

Modern Alchemical Free Energy Methods for Drug Discovery Explained

D. York

Lihat Sumber DOI

Abstrak

This Perspective provides a contextual explanation of the current state-of-the-art alchemical free energy methods and their role in drug discovery as well as highlights select emerging technologies. The narrative attempts to answer basic questions about what goes on “under the hood” in free energy simulations and provide general guidelines for how to run simulations and analyze the results. It is the hope that this work will provide a valuable introduction to students and scientists in the field.

Topik & Kata Kunci

Medicine

Penulis (1)

D. York

Format Sitasi

APA MLA BibTeX

York, D. (2023). Modern Alchemical Free Energy Methods for Drug Discovery Explained. https://doi.org/10.1021/acsphyschemau.3c00033

Akses Cepat

Lihat di Sumber doi.org/10.1021/acsphyschemau.3c00033

Informasi Jurnal

Tahun Terbit: 2023
Bahasa: en
Total Sitasi: 78×
Sumber Database: Semantic Scholar
DOI: 10.1021/acsphyschemau.3c00033
Akses: Open Access ✓