Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid-Reference-Cited by-同舟云学术

Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid

Author:

Lim Victoria T.¹^ORCID,Bayly Christopher I.²,Fusti-Molnar Laszlo³,Mobley David L.¹⁴^ORCID

Affiliation:

1. Department of Chemistry, University of California, Irvine, California 92697, United States

2. OpenEye Scientific Software, Santa Fe, New Mexico 87507, United States

3. QuantumFuture Scientific Software LLC, Buda, Texas 78610, United States

4. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States

Funder

Division of Chemistry

Division of Graduate Education

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

Reference73 articles.

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3. ACES: Optimized Alchemically Enhanced Sampling;Journal of Chemical Theory and Computation;2023-01-11