Author
Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
6 papers
Recent·Most cited
A. Bogetti, J. Leung, J. Russo…·L. Chong
The paper provides advanced tutorials for WESTPA 2.0, demonstrating new features for rare-events sampling in molecular simulations.
S. E. Stone, D. Ray, I. Andricioaei
This paper investigates how different force field models affect the WC to HG base pair transition in DNA, finding that enthalpic stabilization and entropy balance determine conformational stability.
D. Ray, R. N. Quijano, I. Andricioaei
This study shows how point mutations in SARS-CoV-2 variants alter the dynamics of neutralizing antibodies, affecting their binding affinity and structure.
D. Ray, S. E. Stone, I. Andricioaei
This paper introduces M-WEM, a method to calculate long-timescale biomolecular kinetics from short simulations, showing high accuracy and low computational cost.
This paper identifies non-RBD residues in SARS-CoV-2 spike protein that modulate conformational changes critical for receptor binding, offering targets for broad-spectrum therapeutics.
This study uses simulations to analyze the free energy and kinetics of Hoogsteen base pairing in DNA and RNA, revealing distinct transition pathways and intermediates.