AI-Enhanced Study of Biomolecular Dynamics with Molecular Dynamics Simulations
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".
Deadline for manuscript submissions: 30 April 2024 | Viewed by 1227
Special Issue Editors
Interests: theoretical and computational method development; molecular dynamics simulations; machine learning; protein–nucleic acids complexes, enzymatic reactions; drug design
Special Issue Information
Dear Colleagues,
Dynamics in biomolecules play an essential role in various biological processes such as enzymatic reactions, protein folding, and molecular recognition. Dynamics study in biomolecules combines computational modeling, experimental techniques, and theoretical approaches to enhance our understanding of the intricate workings of life at a molecular level. As a computational technique for studying biomolecular dynamics, molecular dynamics (MD) simulation applies principles of classical physics to simulate the motions and interactions of atoms in a biomolecule over time. With the recent success of artificial intelligence (AI) in protein structure prediction, the potential of AI to revolutionize the study of biomolecular dynamics with MD simulations has been demonstrated in many recent publications. We expect that, in the future, AI will be integrated in unexpected and smart ways into the various aspects (such as force field, propagation algorithm, sampling, and analysis) of dynamic study on biomolecules with MD simulations and expand dramatically the applicability of MD simulations in biomolecular systems.
We look forward to collecting research reporting advances in the AI-enhanced study of biomolecular dynamics with MD simulations. Topics of interest include but are not limited to the following general areas.
AI-based force field;
AI-based propagation algorithm;
AI-enhanced sampling algorithm;
AI-enhanced analysis approach;
Enzymatic reactions;
RNA structure and dynamics;
Protein–nucleic acid complexes;
Protein–ligand complexes;
Protein–membrane systems;
Protein–protein complexes.
Dr. Wenjin Li
Dr. Muhammad Junaid
Guest Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- computational biophysics
- machine learning
- biomolecular interactions
- enzymatic reactions
- drug discovery
- membrane protein
- deep neural network
