Elucidating the inhibition of peptidoglycan biosynthesis in Staphylococcus aureus by albocycline, a macrolactone isolated from Streptomyces maizeus.
https://www.ncbi.nlm.nih.gov/pubmed/29805074?dopt=Abstract
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Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations.
https://www.ncbi.nlm.nih.gov/pubmed/29950729?dopt=Abstract
Read moreVariational encoding of complex dynamics.
https://www.ncbi.nlm.nih.gov/pubmed/30011547?dopt=Abstract
Read moreBiomolecular Simulations under Realistic Macroscopic Salt Conditions.
https://www.ncbi.nlm.nih.gov/pubmed/29649876?dopt=Abstract
Read moreBinding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
https://www.ncbi.nlm.nih.gov/pubmed/29486559?dopt=Abstract
Read moreModel Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization.
https://www.ncbi.nlm.nih.gov/pubmed/29518328?dopt=Abstract
Read moreNvidia ends support for 32bit
Nvidia has ceased to support 32bit platform. You can read more here. If you’re running a 32-bit version of Windows 7, Windows 8, Windows 10, or any flavour of Linux,…
Read moreAI for Drug Discovery in Two Stories
TL;DR: Today, we are excited to share two papers that tell distinct stories about AI drug discovery: 1. “Spatial Graph Convolutions for Drug Discovery” describes new deep neural network architectures…
Read moreQuantitative self-assembly prediction yields targeted nanomedicines.
https://www.ncbi.nlm.nih.gov/pubmed/29403054?dopt=Abstract
Read moreTransferable neural networks for enhanced sampling of protein dynamics.
Transferable neural networks for enhanced sampling of protein dynamics. J Chem Theory Comput. 2018 Mar 12;: Authors: Sultan MM, Wayment-Steele HK, Pande VS Abstract Variational auto-encoder frameworks have demonstrated success…
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