title: COMPASS II: extended coverage for polymer and drug-like molecule databases.
abstract: The COMPASS II force field has been developed by extending the coverage of the COMPASS force field (J Phys Chem B 102(38):7338-7364, 1998) to polymer and drug-like molecules found in popular databases. Using a fragmentation method to systematically construct small molecules that exhibit key functional groups found in these databases, parameters applicable to database compounds were efficiently obtained. Based on the same parameterization paradigm as used in the development of the COMPASS force field, new parameters were derived by a combination of fits to quantum mechanical data for valence parameters and experimental liquid and crystal data for nonbond parameters. To preserve the quality of the original COMPASS parameters, a quality assurance suite was used and updated to ensure that additional atom-types and parameters do not interfere with the existing ones. Validation against molecular properties, liquid and crystal densities, and enthalpies, demonstrates that the quality of COMPASS is preserved and the same quality of prediction is achieved for the additional coverage.
authors.affiliation: School of Chemistry and Chemical Engineering and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, 200240, China. huaisun@sjtu.edu.cn.
authors.forename: Huai
authors.initials: H
authors.lastname: Sun
authors.affiliation: School of Chemistry and Chemical Engineering and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, 200240, China.
authors.forename: Zhao
authors.initials: Z
authors.lastname: Jin
authors.affiliation: School of Chemistry and Chemical Engineering and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, 200240, China.
authors.forename: Chunwei
authors.initials: C
authors.lastname: Yang
authors.affiliation: Dassault Systèmes BIOVIA, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK.
authors.forename: Reinier L C
authors.initials: RL
authors.lastname: Akkermans
authors.affiliation: Dassault Systèmes BIOVIA, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK.
authors.forename: Struan H
authors.initials: SH
authors.lastname: Robertson
authors.affiliation: Dassault Systèmes BIOVIA, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK.
authors.forename: Neil A
authors.initials: NA
authors.lastname: Spenley
authors.affiliation: Dassault Systèmes BIOVIA, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK.
authors.forename: Simon
authors.initials: S
authors.lastname: Miller
authors.affiliation: Dassault Systèmes BIOVIA, 334 Cambridge Science Park, Cambridge, CB4 0WN, UK.
authors.forename: Stephen M
authors.initials: SM
authors.lastname: Todd
mesh_terms: D000465:Algorithms; D016208:Databases, Factual; D008956:Models, Chemical; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry*
chemical_list: D004364:Pharmaceutical Preparations; D011108:Polymers
keywords: Force field; Heterocyclic compounds; Polymers; Simulation
references.citation: J Chem Theory Comput. 2011 Jul 12;7(7):2151-2165
references.pmid: 21857814
references.citation: J Phys Chem A. 2015 Mar 26;119(12):3023-34
references.pmid: 25733134
references.citation: J Comput Chem. 2002 Dec;23(16):1623-41
references.pmid: 12395429
references.citation: J Comput Chem. 2004 Jul 15;25(9):1157-74
references.pmid: 15116359
references.citation: J Chem Theory Comput. 2007;3(2):407-433
references.pmid: 19002267
references.citation: J Am Chem Soc. 1988 Mar 1;110(6):1657-66
references.pmid: 27557051
references.citation: Langmuir. 2013 Feb 12;29(6):1754-65
references.pmid: 23276161
references.citation: J Comput Chem. 2004 Jan 15;25(1):61-71
references.pmid: 14634994