Simulations of interfacial processes: recent advances in force field development

Siva Dasetty, Paul J. Meza-Morales, Rachel B. Getman, Sapna Sarupria

Research output: Contribution to journalReview articlepeer-review

15 Scopus citations


Interfacial systems are ubiquitous and important to myriad processes of interest such as protein-protein interactions and catalysis of reactions. Investigating interfacial systems at the molecular level presents unique challenges to both experiments and molecular simulations. The challenges in molecular simulations of interfacial systems range from scalability of quantum simulations to transferability of empirical force fields in classical simulations. In this article, we focus on the advances in force field development to study interfacial systems using protein-surface interactions and heterogeneous catalysis as case studies. We also discuss the emerging role of machine learning in force field development. We conclude by providing our perspective on accelerating the progress in force field development through concerted efforts for data collection and standardization of parameter fitting protocols for extending the force fields to new interfacial systems.

Original languageEnglish (US)
Pages (from-to)138-145
Number of pages8
JournalCurrent Opinion in Chemical Engineering
StatePublished - Mar 2019
Externally publishedYes

Bibliographical note

Funding Information:
SD and SS acknowledge the financial support, in part, by the Defense Threat Reduction Agency (HDTRA-1-16-1-0023). PJMM, RBG, and SS acknowledge financial support from Clemson University's R-Initiative Program under the CU FELLOWS program. The content is solely the responsibility of the authors and does not necessarily represent the official views of Clemson University.

Publisher Copyright:
© 2019


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