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Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
Rieder SR, Ries B, Schaller K, Champion C, Barros EP, Hünenberger PH, Riniker S. Rieder SR, et al. Among authors: hunenberger ph. J Chem Inf Model. 2022 Jun 27;62(12):3043-3056. doi: 10.1021/acs.jcim.2c00383. Epub 2022 Jun 8. J Chem Inf Model. 2022. PMID: 35675713 Free PMC article.
An improved nucleic acid parameter set for the GROMOS force field.
Soares TA, Hünenberger PH, Kastenholz MA, Kräutler V, Lenz T, Lins RD, Oostenbrink C, van Gunsteren WF. Soares TA, et al. Among authors: hunenberger ph. J Comput Chem. 2005 May;26(7):725-37. doi: 10.1002/jcc.20193. J Comput Chem. 2005. PMID: 15770662
109 results