Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set

ŘEZÁČ, Jan, BÍM, Daniel, GUTTEN, Ondrej, RULÍŠEK, Lubomír. Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set. Journal of Chemical Theory and Computation. 2018, 14(3), 1254-1266. ISSN 1549-9618. E-ISSN 1549-9626. Available: doi: 10.1021/acs.jctc.7b01074