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Article

Accelerated Combinatorial Drug Design for Human Immunodeficiency Virus Resistance through Seeded Multisite λ-Dynamics.

Journal of chemical theory and computation - 14 Apr 2026

Bowling Paige E, Vilseck Jonah Z, Brooks Charles L

Abstract excerpt

The seemingly endless emergence of drug-resistant mutations poses a significant challenge in developing effective therapeutics, particularly for rapidly evolving pathogens like human immunodeficiency virus (HIV). Understanding how small molecular changes can confer resilience against diverse protein mutants is crucial for next-generation drug design. In the work presented here, we apply multisite λ-dynamics...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 41911382
DOI: 10.1021/acs.jctc.6c00056
PMCID: PMC13088571

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 8 Sept 2026.

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