Baltimore, MD, 4 March 2017
In ongoing efforts to improve the coverage of the CGenFF program, version 2.1.0 of the CGenFF program extends support to the S-P bond found in the GTP-gamma like molecules. Bonded parameters and charge-distribution along the S-P bond were modeled using the CHARMM nucleic acid force-field patches for mono- and di-thio substitutions (toppar_all36_na_reactive_rna.str). Three new atom-types have been added to the CGenFF force-field: SG2P1, SG2P2 to support the mono- and di-thio substitutions, along with OG2S1 to model the terminal oxygen connected to the S-P bond.
About SilcsBio, LLC: SilcsBio started operations in April 2013 based on licensed intellectual property developed by Dr. Alexander D. MacKerell, Jr at the University of Maryland, Baltimore where he is the Grollman-Glick Professor of Pharmaceutical Sciences and Director of the Computer-Aided Drug Design Center. The company is headquartered at Spark-Baltimore located at 8 Market Place, Suite 300, Baltimore, MD 21202.
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