Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective-Reference-Cited by-同舟云学术

Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective

Published:2009-07-15 Issue:43 Volume:113 Page:11938-11948
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

de M. Seabra Gustavo¹,Walker Ross C.¹,Roitberg Adrian E.¹

Affiliation:

1. Quantum Theory Project and Department of Chemistry, University of Florida, 2234 New Physics Building #92, P.O. Box 118435, Gainesville, Florida 32611-8435, and San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Drive #0505, La Jolla, California 92093-0505

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp903474v

Reference112 articles.

1. Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules

2. RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

3. Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

4. Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules

5. Improved semiempirical heats of formation through the use of bond and group equivalents

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