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Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 9/2011, Volume 108, Issue 39, pp. 16247 - 16252
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 3/2012, Volume 109, Issue 11, pp. 4134 - 4139
Journal Article
Current Opinion in Structural Biology, ISSN 0959-440X, 02/2017, Volume 42, pp. 106 - 116
The biological functions of protein molecules are intimately dependent on their conformational dynamics. This aspect is particularly evident for disordered... 
INTRINSICALLY DISORDERED PROTEINS | CONFORMATIONAL ENSEMBLES | NMR | COMPLEX | FREE-ENERGY LANDSCAPES | BIOCHEMISTRY & MOLECULAR BIOLOGY | CROSS-LINKING | ARCHITECTURE | FORCE-FIELD | MOLECULAR-DYNAMICS SIMULATIONS | BAYESIAN-INFERENCE | CELL BIOLOGY | Models, Molecular | Entropy | Proteins - chemistry | Humans | Proteins | Analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2017, Volume 146, Issue 16, p. 165102
Metadynamic metainference has been recently introduced as a theoretical framework to determine structural ensembles by combining and weighting their noise... 
RESIDUAL DIPOLAR COUPLINGS | CONFORMATIONAL ENSEMBLES | MOLECULAR-DYNAMICS | COMPLEX | REPLICA-AVERAGED METADYNAMICS | FREE-ENERGY LANDSCAPES | FLUCTUATIONS | INFORMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROTEIN-FOLDING SIMULATIONS | OPTIMIZATION | Solvents | State of the art | Peptides | Computer simulation
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2017, Volume 57, Issue 11, pp. 2719 - 2728
We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, CorifGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE... 
CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | ALGORITHM | COMPUTER SCIENCE, INFORMATION SYSTEMS | FORCE-FIELD | PROTEIN DATA-BANK | CONFORMATIONAL SEARCH | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Models, Molecular | Benchmarking | Drug Discovery | Molecular Conformation
Journal Article
Journal Article