Machine learning heralding a new development phase in molecular dynamics simulations

Prašnikar, Eva (avtor), Ljubič, Martin (avtor), Perdih, Andrej (avtor), Borišek, Jure (avtor)

Molecular dynamics (MD) simulations are a key computational chemistry technique that provide dynamic insight into the underlying atomic-level processes in the system under study. These insights not only improve our understanding of the molecular world, but also aid in the design of experiments and targeted interventions. Currently, MD is associated with several limitations, the most important of which are: insufficient sampling, inadequate accuracy of the atomistic models, and challenges with proper analysis and interpretation of the obtained trajectories. Although numerous efforts have been made to address these limitations, more effective solutions are still needed. The recent development of artificial intelligence, particularly machine learning (ML), offers exciting opportunities to address the challenges of MD. In this review we aim to familiarize readers with the basics of MD while highlighting its limitations. The main focus is on exploring the integration of deep learning with MD simulations. The advancements made by ML are systematically outlined, including the development of ML-based force fields, techniques for improved conformational space sampling, and innovative methods for trajectory analysis. Additionally, the challenges and implications associated with the integration of ML and artificial intelligence are discussed. While the potential of ML-MD fusion is clearly established, further applications are needed to confirm its superiority over traditional methods. This comprehensive overview of the new perspectives of MD, which ML has opened up, serves as a gentle introduction to the exciting phase of MD development.

• Jezik: Angleški jezik
• Ključne besede: molecular dynamics simulations, machine learning, deep learning, artificial intelligence
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.02 - Pregledni znanstveni članek
• Organizacija: FFA - Fakulteta za farmacijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2024
• Št. strani: 36 str.
• Številčenje: Vol. 57, iss. 4, art. 102
• PID: 20.500.12556/RUL-156153
• UDK: 544
• ISSN pri članku: 1573-7462
• DOI: 10.1007/s10462-024-10731-4
• COBISS.SI-ID: 191433731
• Datum objave v RUL: 10.05.2024

Gradivo je del revije

• Naslov: Artificial intelligence review
• Skrajšan naslov: Artif. intell. rev.
• Založnik: Springer Nature
• ISSN: 1573-7462
• COBISS.SI-ID: 513123865

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: fizikalna kemija, molekularna dinamika, strojno učenje, simulacije