Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics
Author:
Affiliation:
1. Department of Chemistry, 312 Natural Sciences Complex, The State University of New York at Buffalo, Buffalo, New York 14260-3000
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct8005216
Reference63 articles.
1. Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules
2. Calculation of conformational energies and optical rotation of the most simple chiral alkane
3. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?
4. Determination of the absolute configurations of flexible molecules: Synthesis and theoretical simulation of electronic circular dichroism/optical rotation of some pyrrolo[2,3-b]indoline alkaloids—A case study
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