Shriyaa Mittal and Diwakar Shukla
Molecular Simulation, Vol. 44, Issue 11, Pages 891-904, 2018.
Publication year: 2018


Molecular dynamics (MD) simulations are critical to understanding the movements of proteins in time. Yet, MD simulations are limited due to the availability of high-resolution protein structures, accuracy of the underlying force-field, computational expense, and difficulty in analyzing big datasets. Machine learning algorithms are now routinely used to circumvent many of these limitations and computational biophysicists are continuously making progress in developing novel applications. Here we discuss some of these methods, varying from traditional dimensionality reduction approaches to more recent abstractions such as transfer learning and reinforcement learning, and how they have been used to deal with the problem areas of MD. We conclude with the prospective challenges for the application of machine learning methods in MD, to increase accuracy and efficiency of protein dynamics studies in general.