Advanced Methods for Accessing Protein Shape-Shifting Present New Therapeutic Opportunities.
https://www.ncbi.nlm.nih.gov/pubmed/30555007?dopt=Abstract
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Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY.
https://www.ncbi.nlm.nih.gov/pubmed/28272524?dopt=Abstract
Read moreSolving the RNA design problem with reinforcement learning.
https://www.ncbi.nlm.nih.gov/pubmed/29927936?dopt=Abstract
Read moreOverview of the SAMPL6 host-guest binding affinity prediction challenge.
https://www.ncbi.nlm.nih.gov/pubmed/30415285?dopt=Abstract
Read morepKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
https://www.ncbi.nlm.nih.gov/pubmed/30406372?dopt=Abstract
Read moreQuantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems.
https://www.ncbi.nlm.nih.gov/pubmed/30393452?dopt=Abstract
Read moreEscaping Atom Types in Force Fields Using Direct Chemical Perception.
https://www.ncbi.nlm.nih.gov/pubmed/30351006?dopt=Abstract
Read moreSimulation of spontaneous G protein activation reveals a new intermediate driving GDP unbinding.
https://www.ncbi.nlm.nih.gov/pubmed/30289386?dopt=Abstract
Read moreSimulations of the regulatory ACT domain of human phenylalanine hydroxylase unveil its mechanism of phenylalanine binding.
https://www.ncbi.nlm.nih.gov/pubmed/30287685?dopt=Abstract
Read moreBayesian analysis of isothermal titration calorimetry for binding thermodynamics.
https://www.ncbi.nlm.nih.gov/pubmed/30212471?dopt=Abstract
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