Advances in Molecular Dynamics and Molecular Modeling
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (30 June 2024) | Viewed by 2483
Special Issue Editor
Interests: molecular biology; chemical thermodynamics; physical chemistry; theoretical chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular dynamics simulations have proven to be a powerful computational tool for studying the properties of molecular systems, as they can provide accurate insight into a wide range of time and length scales of molecular processes. Molecular simulations have also become indispensable for complementing and advancing structural and dynamic experimental studies. All of this is possible thanks to a fascinating and continuing development of new ideas underlying computational approaches, as well as dramatically improved computational power. Advances in materials science and physical chemistry further require an atomistic understanding of molecular interactions and their role in linking biomolecular structure and function, in the development of new materials, new drugs, and their delivery, to name just a few examples.
In this Special Issue, we present a selection of papers on advanced simulation approaches that use extended free energy and kinetic sampling techniques, such as metadynamics and generalized Langevin formalism, multiscale modeling, principal component analysis, machine learning, and tools for deriving experimental observables from simulations, that aim to integrate and elucidate the relationship between molecular structure, dynamics, and function.
Dr. Franci Merzel
Guest Editor
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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
- MD simulations
- advanced sampling techniques
- multiscale modeling
- principal component analysis
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