المؤلفون: Dongxiao Hao (4378081), Xibing He (1351038), Adrian E. Roitberg (122734), Shengli Zhang (110370), Junmei Wang (141197)

مصطلحات موضوعية: Biophysics, Neuroscience, Biotechnology, Plant Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, ramachandran plots indicate, ab initio <, two conjugated gradient, 100 drug molecules, five distinct conformations, active learning potential, physically meaningful pess, four algorithms take, torsional angle parameters, 160 organic molecules, generated torsional pess, continuously increased quality, accuracy make ani, molecule whose geometry, reproducing dft energies, performed full optimizations, geometry optimization algorithms, two cg algorithms, 1x especially attractive, organic molecules, torsional pess

Relation: https://figshare.com/articles/journal_contribution/Development_and_Evaluation_of_Geometry_Optimization_Algorithms_in_Conjunction_with_ANI_Potentials/18303457

الاتاحة: https://doi.org/10.1021/acs.jctc.1c01043.s001