TY - JOUR
T1 - Comparisons of Different Force Fields in Conformational Analysis and Searching of Organic Molecules: A Review
AU - Lewis-Atwell, Toby
AU - Townsend, Piers A.
AU - Grayson, Matthew N.
N1 - Funding Information:
This work was supported by the Engineering and Physical Sciences Research Council ( EP/L016354/1 ) and the University of Bath .
Publisher Copyright:
© 2020 Elsevier Ltd
PY - 2021/1/22
Y1 - 2021/1/22
N2 - This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies and/or geometries of conformers are evaluated with force fields; the closer the values are to experiment or ab initio calculations, the better the force field performance. In conformational searching, an algorithm alters the geometry of a chemical system, followed by force field energy minimisation, then the process repeats, ideally until all conformations of the system are found. For conformational analysis, MM2, MM3 and MMFF94 often showed strong performances and their use is recommended. The polarisable AMOEBA force field consistently had strong performance and further comparisons including AMOEBA are advised. UFF showed very weak performance and is not recommended. For conformational searching, a distinct lack of comparisons were found, and the need for more work is emphasised.
AB - This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies and/or geometries of conformers are evaluated with force fields; the closer the values are to experiment or ab initio calculations, the better the force field performance. In conformational searching, an algorithm alters the geometry of a chemical system, followed by force field energy minimisation, then the process repeats, ideally until all conformations of the system are found. For conformational analysis, MM2, MM3 and MMFF94 often showed strong performances and their use is recommended. The polarisable AMOEBA force field consistently had strong performance and further comparisons including AMOEBA are advised. UFF showed very weak performance and is not recommended. For conformational searching, a distinct lack of comparisons were found, and the need for more work is emphasised.
KW - Conformational analysis
KW - Conformational searching
KW - Force fields
UR - http://www.scopus.com/inward/record.url?scp=85098211360&partnerID=8YFLogxK
U2 - 10.1016/j.tet.2020.131865
DO - 10.1016/j.tet.2020.131865
M3 - Review article
SN - 0040-4020
VL - 79
JO - Tetrahedron
JF - Tetrahedron
M1 - 131865
ER -