CHBC Faculty Publications

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Author: Yuan, Ying

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TitlePublication NamePub. TypeYear
Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in WaterJournal of Physical Chemistry BJournal Article2023
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingJournal of Physical Chemistry AJournal Article2022
Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine PolypeptideJournal of Physical Chemistry BJournal Article2021
Computing ensemble properties for small solute molecules and poly-peptides with MP2, LMP2, and density functional theory.Abstracts of Papers of the American Chemical SocietyAbstract2021
A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycineJournal of Chemical PhysicsJournal Article2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingJournal of Chemical PhysicsJournal Article2021
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideJournal of Chemical PhysicsJournal Article2019