Machine learning approaches for analyzing and enhancing molecular dynamics simulations
Abstrak
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex biophysical systems, there remain methodological difficulties to be surmounted. First, how to make the deluge of data generated in running even a microsecond long MD simulation human comprehensible. Second, how to efficiently sample the underlying free energy surface and kinetics. In this short perspective, we summarize machine learning based ideas that are solving both of these limitations, with a focus on their key theoretical underpinnings and remaining challenges.
Topik & Kata Kunci
Penulis (3)
Yihang Wang
Joao Marcelo Lamim Ribeiro
Pratyush Tiwary
Akses Cepat
- Tahun Terbit
- 2019
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓